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

C12H23NO3 — CID 140659958

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

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

[(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate (PubChem CID 140659958) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is [(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate
PubChem CID140659958
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name[(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1CCCCC[C@@H]1O
InChIInChI=1S/C12H23NO3/c1-12(2,3)13-11(15)16-10-8-6-4-5-7-9(10)14/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyYTQGLXTZMOCHBS-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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate?
The IUPAC name of [(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate (CID 140659958) is [(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H]1CCCCC[C@@H]1O.
What is the InChIKey of [(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate?
The InChIKey is YTQGLXTZMOCHBS-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)13-11(15)16-10-8-6-4-5-7-9(10)14/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10-/m0/s1.
What are the key properties of [(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate?
[(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate 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 [(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate is sourced from PubChem (CID 140659958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).