[(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate

C12H21NO3 — CID 102024660

IUPAC[(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate
SMILESO=C(O[C@@H]1CCCCC[C@@H]1O)N1CCCC1
InChIInChI=1S/C12H21NO3/c14-10-6-2-1-3-7-11(10)16-12(15)13-8-4-5-9-13/h10-11,14H,1-9H2/t10-,11+/m0/s1
InChIKeyGAFYSQKRKPUNDB-WDEREUQCSA-N
MW227.30 g/mol
LogP1.91
Rot. Bonds1

About [(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate

[(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate (PubChem CID 102024660) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is [(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate
PubChem CID102024660
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name[(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate
SMILESO=C(O[C@@H]1CCCCC[C@@H]1O)N1CCCC1
InChIInChI=1S/C12H21NO3/c14-10-6-2-1-3-7-11(10)16-12(15)13-8-4-5-9-13/h10-11,14H,1-9H2/t10-,11+/m0/s1
InChIKeyGAFYSQKRKPUNDB-WDEREUQCSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S)-2-hydroxycyclohexyl] pyrrolidine-1-carboxylate
CID 11424413
[(1R,2S)-2-hydroxycyclopentyl] pyrrolidine-1-carboxylate
CID 101426040
[(1R)-2-hydroxycyclopropyl] pyrrolidine-1-carboxylate
CID 175097234
[2-(aminomethyl)cyclohexyl] azepane-1-carboxylate
CID 79337051
(3-hydroxy-4-propan-2-ylcyclohexyl) piperidine-1-carboxylate
CID 171660390
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
pyrrolidin-3-yl piperidine-1-carboxylate
CID 79337599
cyclohexylmethyl pyrrolidine-1-carboxylate
CID 85230627
piperidine-1-carboperoxoic acid
CID 18434275
(2-hydroxycycloheptyl) formate
CID 130142340
2-cyclohexylpropan-2-yl piperidine-1-carboxylate
CID 59148790
4-(2-hydroxycycloheptyl)oxycyclohexane-1-carboxylic acid
CID 114451121

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate?
The IUPAC name of [(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate (CID 102024660) is [(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate is O=C(O[C@@H]1CCCCC[C@@H]1O)N1CCCC1.
What is the InChIKey of [(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate?
The InChIKey is GAFYSQKRKPUNDB-WDEREUQCSA-N. The full InChI is InChI=1S/C12H21NO3/c14-10-6-2-1-3-7-11(10)16-12(15)13-8-4-5-9-13/h10-11,14H,1-9H2/t10-,11+/m0/s1.
What are the key properties of [(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate?
[(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-hydroxycycloheptyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 102024660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).