(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C14H17NO5 — CID 58284680

IUPAC(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C14H17NO5/c1-19-12-8-15(7-11(12)13(16)17)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyNNNYMDBEEBKFDR-RYUDHWBXSA-N
MW279.29 g/mol
LogP1.35
Rot. Bonds4

About (3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 58284680) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID58284680
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C14H17NO5/c1-19-12-8-15(7-11(12)13(16)17)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyNNNYMDBEEBKFDR-RYUDHWBXSA-N
XLogP1.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 130892793
(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89452994
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 160894007
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
CID 42639035
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 58284680) is (3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is CO[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is NNNYMDBEEBKFDR-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-12-8-15(7-11(12)13(16)17)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of (3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58284680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).