(3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C19H25NO4 — CID 72866515

IUPAC(3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](C(=O)O)[C@H](C(C)C)C3)CC2)cc1
InChIInChI=1S/C19H25NO4/c1-12(2)15-10-20(11-16(15)17(21)22)18(23)19(8-9-19)13-4-6-14(24-3)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyLEPZOKWMMGCSAY-JKSUJKDBSA-N
MW331.41 g/mol
LogP2.54
Rot. Bonds5

About (3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72866515) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72866515
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](C(=O)O)[C@H](C(C)C)C3)CC2)cc1
InChIInChI=1S/C19H25NO4/c1-12(2)15-10-20(11-16(15)17(21)22)18(23)19(8-9-19)13-4-6-14(24-3)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyLEPZOKWMMGCSAY-JKSUJKDBSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 2908424
CID 2908424
CID 3095544
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CID 3100539
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CID 2841264
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CID 2959483
CID 2959483
CID 584360
CID 584360
CID 935095
CID 935095
CID 10767586
CID 10767586
CID 10813007
CID 10813007
CID 16190834
CID 16190834
CID 44420993
CID 44420993
CID 49797282
CID 49797282

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72866515) is (3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is COc1ccc(C2(C(=O)N3C[C@@H](C(=O)O)[C@H](C(C)C)C3)CC2)cc1.
What is the InChIKey of (3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is LEPZOKWMMGCSAY-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12(2)15-10-20(11-16(15)17(21)22)18(23)19(8-9-19)13-4-6-14(24-3)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of (3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72866515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).