(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C19H28FN3O3 — CID 72862259

IUPAC(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NC(C)=O)CN1Cc1cc(F)ccc1OC
InChIInChI=1S/C19H28FN3O3/c1-5-22(6-2)19(25)17-10-16(21-13(3)24)12-23(17)11-14-9-15(20)7-8-18(14)26-4/h7-9,16-17H,5-6,10-12H2,1-4H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyHNONMTBTIVNJPF-SJORKVTESA-N
MW365.45 g/mol
LogP1.78
Rot. Bonds7

About (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 72862259) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID72862259
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NC(C)=O)CN1Cc1cc(F)ccc1OC
InChIInChI=1S/C19H28FN3O3/c1-5-22(6-2)19(25)17-10-16(21-13(3)24)12-23(17)11-14-9-15(20)7-8-18(14)26-4/h7-9,16-17H,5-6,10-12H2,1-4H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyHNONMTBTIVNJPF-SJORKVTESA-N
XLogP1.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide
CID 91940074
(2S,4R)-N,N-diethyl-1-(4-fluorobenzoyl)-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide
CID 72837789
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
(2S,4S)-N,N-diethyl-1-(3-fluorobenzoyl)-4-[(2-hydroxyacetyl)amino]pyrrolidine-2-carboxamide
CID 72864361
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735
(2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 56718210
(2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide
CID 91940113
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42501369
(2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72887166
(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 1067982
N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]pyridine-4-carboxamide
CID 72924623

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 72862259) is (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](NC(C)=O)CN1Cc1cc(F)ccc1OC.
What is the InChIKey of (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is HNONMTBTIVNJPF-SJORKVTESA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-5-22(6-2)19(25)17-10-16(21-13(3)24)12-23(17)11-14-9-15(20)7-8-18(14)26-4/h7-9,16-17H,5-6,10-12H2,1-4H3,(H,21,24)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 365.45 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72862259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).