tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate

C12H23NO3 — CID 10242922

IUPACtert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC[C@@H]1O
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-9-7-5-4-6-8-10(9)14/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyFXVLUNMZSAJYNE-UWVGGRQHSA-N
MW229.32 g/mol
LogP2.20
Rot. Bonds1

About tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate

tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate (PubChem CID 10242922) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate
PubChem CID10242922
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC[C@@H]1O
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-9-7-5-4-6-8-10(9)14/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyFXVLUNMZSAJYNE-UWVGGRQHSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate (CID 10242922) is tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate?
The InChIKey is FXVLUNMZSAJYNE-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-9-7-5-4-6-8-10(9)14/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate?
tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-hydroxycycloheptyl]carbamate is sourced from PubChem (CID 10242922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).