tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate

C33H36ClN3O5 — CID 134308127

IUPACtert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCc1cccc(NC(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C33H36ClN3O5/c1-21-10-9-15-27(28(21)34)35-29(38)33(16-18-37(19-17-33)31(40)42-32(2,3)4)36-30(39)41-20-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h5-15,26H,16-20H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyDWFIXIKOKXVZMS-UHFFFAOYSA-N
MW590.12 g/mol
LogP6.90
Rot. Bonds5

About tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate

tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 134308127) has the molecular formula C33H36ClN3O5 and a molecular weight of 590.12 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID134308127
Molecular FormulaC33H36ClN3O5
Molecular Weight590.12 g/mol
Exact Mass589.23
IUPAC Nametert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCc1cccc(NC(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C33H36ClN3O5/c1-21-10-9-15-27(28(21)34)35-29(38)33(16-18-37(19-17-33)31(40)42-32(2,3)4)36-30(39)41-20-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h5-15,26H,16-20H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyDWFIXIKOKXVZMS-UHFFFAOYSA-N
XLogP6.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.12
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 172915787
tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate
CID 157422890
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate
CID 158703503
tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline
CID 142299579
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-methylphenyl)piperidine-4-carboxylic acid
CID 23573630
tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
CID 11399449
3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
CID 162151238
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 162684955
9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171951039
ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 159616065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate (CID 134308127) is tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate is Cc1cccc(NC(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCN(C(=O)OC(C)(C)C)CC2)c1Cl.
What is the InChIKey of tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is DWFIXIKOKXVZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O5/c1-21-10-9-15-27(28(21)34)35-29(38)33(16-18-37(19-17-33)31(40)42-32(2,3)4)36-30(39)41-20-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h5-15,26H,16-20H2,1-4H3,(H,35,38)(H,36,39).
What are the key properties of tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate?
tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 590.12 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 134308127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).