methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate

C13H17NO3 — CID 20736573

IUPACmethyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCCC1OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-16-13(15)12-11(7-8-14-12)17-9-10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11?,12-/m0/s1
InChIKeyPCFBITFGNHDQNX-KIYNQFGBSA-N
MW235.28 g/mol
LogP1.11
Rot. Bonds4

About methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate

methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate (PubChem CID 20736573) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate
PubChem CID20736573
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCCC1OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-16-13(15)12-11(7-8-14-12)17-9-10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11?,12-/m0/s1
InChIKeyPCFBITFGNHDQNX-KIYNQFGBSA-N
XLogP1.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl L-prolinate hydrochloride
CID 3084256
3-phenylmethoxypropyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291823
Benzyl 5-oxopyrrolidine-2-carboxylate
CID 108474
Benzyl 6-methylpiperidine-2-carboxylate
CID 2834681
Proline benzyl ester
CID 99767
Ephedrine, O-acetyl-
CID 71291
3-Pyrrolidinol, 2-methyl-3-phenyl-, propionate (ester)
CID 21149689
Benzyl 5-oxoprolinate
CID 2381219
benzyl (2R)-pyrrolidine-2-carboxylate hydrochloride
CID 22827650
Benzyl 1-(tert-butoxycarbonyl)prolylalaninate
CID 333844
{2-Benzyloxy-1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-propyl}-carbamic acid tert-butyl ester
CID 648722
Benzyl L-prolinate
CID 736155

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate (CID 20736573) is methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate is COC(=O)[C@H]1NCCC1OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate?
The InChIKey is PCFBITFGNHDQNX-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-13(15)12-11(7-8-14-12)17-9-10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11?,12-/m0/s1.
What are the key properties of methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate?
methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 20736573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).