(2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide

C18H27N3O3 — CID 56716009

IUPAC(2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOc1ccccc1CCC(=O)N1C[C@H](N)C[C@H]1C(=O)NC(C)C
InChIInChI=1S/C18H27N3O3/c1-12(2)20-18(23)15-10-14(19)11-21(15)17(22)9-8-13-6-4-5-7-16(13)24-3/h4-7,12,14-15H,8-11,19H2,1-3H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyCEHVARQEWQYGQN-CABCVRRESA-N
MW333.43 g/mol
LogP1.08
Rot. Bonds6

About (2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 56716009) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID56716009
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOc1ccccc1CCC(=O)N1C[C@H](N)C[C@H]1C(=O)NC(C)C
InChIInChI=1S/C18H27N3O3/c1-12(2)20-18(23)15-10-14(19)11-21(15)17(22)9-8-13-6-4-5-7-16(13)24-3/h4-7,12,14-15H,8-11,19H2,1-3H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyCEHVARQEWQYGQN-CABCVRRESA-N
XLogP1.08
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-amino-1-pent-4-enoyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56705186
1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 128986364
1-[3-(2-methoxyphenyl)propanoyl]-4-propan-2-ylpiperazine-2-carboxamide
CID 110086198
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119434924
(2R)-1-acetyl-4-[3-(2-methoxyphenyl)propanoyl]piperazine-2-carboxamide
CID 125004165
(2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56713460
(7S)-5-[(2-methoxyphenyl)methyl]-N-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide
CID 124809749
(2S,4S)-4-amino-1-(1-methylindazole-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56713767
3-amino-N-[[1-[3-(2-methoxyphenyl)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120578219
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 110708802
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119517304

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide (CID 56716009) is (2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide is COc1ccccc1CCC(=O)N1C[C@H](N)C[C@H]1C(=O)NC(C)C.
What is the InChIKey of (2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is CEHVARQEWQYGQN-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12(2)20-18(23)15-10-14(19)11-21(15)17(22)9-8-13-6-4-5-7-16(13)24-3/h4-7,12,14-15H,8-11,19H2,1-3H3,(H,20,23)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56716009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).