(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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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).