tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate

C18H28N2O4 — CID 135054664

IUPACtert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate
SMILESCCCCC[C@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H28N2O4/c1-5-6-8-13-15(20(22)23)16(14-11-9-7-10-12-14)19-17(21)24-18(2,3)4/h7,9-12,15-16H,5-6,8,13H2,1-4H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyDKZQLNZZNLZRFP-CVEARBPZSA-N
MW336.43 g/mol
LogP4.48
Rot. Bonds8

About tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate

tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate (PubChem CID 135054664) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate
PubChem CID135054664
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate
SMILESCCCCC[C@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H28N2O4/c1-5-6-8-13-15(20(22)23)16(14-11-9-7-10-12-14)19-17(21)24-18(2,3)4/h7,9-12,15-16H,5-6,8,13H2,1-4H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyDKZQLNZZNLZRFP-CVEARBPZSA-N
XLogP4.48
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate (CID 135054664) is tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate is CCCCC[C@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate?
The InChIKey is DKZQLNZZNLZRFP-CVEARBPZSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-5-6-8-13-15(20(22)23)16(14-11-9-7-10-12-14)19-17(21)24-18(2,3)4/h7,9-12,15-16H,5-6,8,13H2,1-4H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate?
tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate has a molecular weight of 336.43 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-nitro-1-phenylheptyl]carbamate is sourced from PubChem (CID 135054664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).