tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate

C14H18N2O4 — CID 86673141

IUPACtert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O4/c1-14(2,3)20-13(17)15-12-8-11(12)9-4-6-10(7-5-9)16(18)19/h4-7,11-12H,8H2,1-3H3,(H,15,17)/t11-,12+/m0/s1
InChIKeyUGSCSKRTIHHWBN-NWDGAFQWSA-N
MW278.31 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate

tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate (PubChem CID 86673141) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
PubChem CID86673141
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nametert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O4/c1-14(2,3)20-13(17)15-12-8-11(12)9-4-6-10(7-5-9)16(18)19/h4-7,11-12H,8H2,1-3H3,(H,15,17)/t11-,12+/m0/s1
InChIKeyUGSCSKRTIHHWBN-NWDGAFQWSA-N
XLogP2.98
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,2S)-2-(3-nitrophenyl)cyclopropyl]carbamate
CID 20666535
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140
tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
CID 172878388
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate
CID 134350510
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate (CID 86673141) is tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate?
The InChIKey is UGSCSKRTIHHWBN-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2,3)20-13(17)15-12-8-11(12)9-4-6-10(7-5-9)16(18)19/h4-7,11-12H,8H2,1-3H3,(H,15,17)/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate?
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate has a molecular weight of 278.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate is sourced from PubChem (CID 86673141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).