(2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide

C17H26N4O3 — CID 95333786

IUPAC(2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide
SMILESCCNC(=O)N[C@H]1CN([C@@H](C)C(=O)Nc2ccccc2)C[C@@H]1OC
InChIInChI=1S/C17H26N4O3/c1-4-18-17(23)20-14-10-21(11-15(14)24-3)12(2)16(22)19-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,19,22)(H2,18,20,23)/t12-,14-,15-/m0/s1
InChIKeyXCDSIFBZOCXEHU-QEJZJMRPSA-N
MW334.42 g/mol
LogP1.03
Rot. Bonds6

About (2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide

(2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide (PubChem CID 95333786) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide
PubChem CID95333786
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide
SMILESCCNC(=O)N[C@H]1CN([C@@H](C)C(=O)Nc2ccccc2)C[C@@H]1OC
InChIInChI=1S/C17H26N4O3/c1-4-18-17(23)20-14-10-21(11-15(14)24-3)12(2)16(22)19-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,19,22)(H2,18,20,23)/t12-,14-,15-/m0/s1
InChIKeyXCDSIFBZOCXEHU-QEJZJMRPSA-N
XLogP1.03
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-phenylpropanamide
CID 100844501
1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea
CID 98848556
2-(3-amino-4-methylpyrrolidin-1-yl)-N-phenylpropanamide
CID 103576816
1-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-N-phenylpiperidine-4-carboxamide
CID 9134673
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-phenylpropanamide
CID 78962370
N-phenyl-2-piperidin-1-ylpropanamide
CID 4788909
1-(1-anilino-1-oxopropan-2-yl)-N-phenylpiperidine-4-carboxamide
CID 46615473
(2R)-N-phenyl-2-(4-phenylpiperidin-1-yl)propanamide
CID 125483089
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-phenylpropanamide
CID 102683231
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-phenylpropanamide;hydrochloride
CID 119926842
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-phenylpropanamide;hydrochloride
CID 119922213
N-[(3R,4R)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-2-(4-phenylpiperidin-1-yl)acetamide
CID 133266894

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide (CID 95333786) is (2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide is CCNC(=O)N[C@H]1CN([C@@H](C)C(=O)Nc2ccccc2)C[C@@H]1OC.
What is the InChIKey of (2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide?
The InChIKey is XCDSIFBZOCXEHU-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-4-18-17(23)20-14-10-21(11-15(14)24-3)12(2)16(22)19-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,19,22)(H2,18,20,23)/t12-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide?
(2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide has a molecular weight of 334.42 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 95333786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).