tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate

C23H34FN5O4 — CID 143050412

IUPACtert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
SMILESCOc1c(NC2CC2)c(C(=O)NN)cc(F)c1N1CC2CCC(NC(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C23H34FN5O4/c1-23(2,3)33-22(31)27-17-8-5-12-10-29(11-15(12)17)19-16(24)9-14(21(30)28-25)18(20(19)32-4)26-13-6-7-13/h9,12-13,15,17,26H,5-8,10-11,25H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyXBLRLBQCIOHHNG-UHFFFAOYSA-N
MW463.55 g/mol
LogP2.75
Rot. Bonds6

About tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate

tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate (PubChem CID 143050412) has the molecular formula C23H34FN5O4 and a molecular weight of 463.55 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
PubChem CID143050412
Molecular FormulaC23H34FN5O4
Molecular Weight463.55 g/mol
Exact Mass463.26
IUPAC Nametert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
SMILESCOc1c(NC2CC2)c(C(=O)NN)cc(F)c1N1CC2CCC(NC(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C23H34FN5O4/c1-23(2,3)33-22(31)27-17-8-5-12-10-29(11-15(12)17)19-16(24)9-14(21(30)28-25)18(20(19)32-4)26-13-6-7-13/h9,12-13,15,17,26H,5-8,10-11,25H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyXBLRLBQCIOHHNG-UHFFFAOYSA-N
XLogP2.75
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 58944933
tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate
CID 69074700
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate
CID 166561177
tert-butyl N-[(3aS,4R,6aR)-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 100895158
1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid
CID 54172757
tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate
CID 129196050
tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate
CID 69069976
diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 20607355
tert-butyl N-[(3aR,4R,6aR)-2-(quinolin-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 100686143
benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate
CID 11340122
tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 59536947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate (CID 143050412) is tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate is COc1c(NC2CC2)c(C(=O)NN)cc(F)c1N1CC2CCC(NC(=O)OC(C)(C)C)C2C1.
What is the InChIKey of tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The InChIKey is XBLRLBQCIOHHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN5O4/c1-23(2,3)33-22(31)27-17-8-5-12-10-29(11-15(12)17)19-16(24)9-14(21(30)28-25)18(20(19)32-4)26-13-6-7-13/h9,12-13,15,17,26H,5-8,10-11,25H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate has a molecular weight of 463.55 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(cyclopropylamino)-6-fluoro-4-(hydrazinecarbonyl)-2-methoxyphenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate is sourced from PubChem (CID 143050412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).