tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate

C17H28Cl2N2O4 — CID 134438268

IUPACtert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2C(C[C@@H]1NC(=O)OC(C)(C)C)C2(Cl)Cl
InChIInChI=1S/C17H28Cl2N2O4/c1-15(2,3)24-13(22)20-11-7-9-10(17(9,18)19)8-12(11)21-14(23)25-16(4,5)6/h9-12H,7-8H2,1-6H3,(H,20,22)(H,21,23)/t9?,10?,11-,12?/m0/s1
InChIKeyFGKPSEBNJPCWMP-FYJQFVIDSA-N
MW395.33 g/mol
LogP3.99
Rot. Bonds2

About tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate

tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate (PubChem CID 134438268) has the molecular formula C17H28Cl2N2O4 and a molecular weight of 395.33 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate
PubChem CID134438268
Molecular FormulaC17H28Cl2N2O4
Molecular Weight395.33 g/mol
Exact Mass394.14
IUPAC Nametert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2C(C[C@@H]1NC(=O)OC(C)(C)C)C2(Cl)Cl
InChIInChI=1S/C17H28Cl2N2O4/c1-15(2,3)24-13(22)20-11-7-9-10(17(9,18)19)8-12(11)21-14(23)25-16(4,5)6/h9-12H,7-8H2,1-6H3,(H,20,22)(H,21,23)/t9?,10?,11-,12?/m0/s1
InChIKeyFGKPSEBNJPCWMP-FYJQFVIDSA-N
XLogP3.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 147823872
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[2-(trifluoromethyl)cyclopropyl]carbamate
CID 126970282
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(1S,2S,4S)-4-hydroxy-2-methylcyclopentyl]carbamate
CID 141291381
tert-butyl N-[2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]cyclopropyl]carbamate
CID 107237603
tert-butyl N-[2-(3,3-dimethylbutylamino)cyclopropyl]carbamate
CID 107237984

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate (CID 134438268) is tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate is CC(C)(C)OC(=O)NC1CC2C(C[C@@H]1NC(=O)OC(C)(C)C)C2(Cl)Cl.
What is the InChIKey of tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate?
The InChIKey is FGKPSEBNJPCWMP-FYJQFVIDSA-N. The full InChI is InChI=1S/C17H28Cl2N2O4/c1-15(2,3)24-13(22)20-11-7-9-10(17(9,18)19)8-12(11)21-14(23)25-16(4,5)6/h9-12H,7-8H2,1-6H3,(H,20,22)(H,21,23)/t9?,10?,11-,12?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate?
tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate has a molecular weight of 395.33 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-bicyclo[4.1.0]heptanyl]carbamate is sourced from PubChem (CID 134438268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).