(2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide

C17H25F2N3O2 — CID 56721089

IUPAC(2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](N)CN1Cc1cccc(OC(F)F)c1
InChIInChI=1S/C17H25F2N3O2/c1-3-21(4-2)16(23)15-9-13(20)11-22(15)10-12-6-5-7-14(8-12)24-17(18)19/h5-8,13,15,17H,3-4,9-11,20H2,1-2H3/t13-,15-/m0/s1
InChIKeyZWBHSMPXKPEYJL-ZFWWWQNUSA-N
MW341.40 g/mol
LogP2.06
Rot. Bonds7

About (2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide (PubChem CID 56721089) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide
PubChem CID56721089
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name(2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](N)CN1Cc1cccc(OC(F)F)c1
InChIInChI=1S/C17H25F2N3O2/c1-3-21(4-2)16(23)15-9-13(20)11-22(15)10-12-6-5-7-14(8-12)24-17(18)19/h5-8,13,15,17H,3-4,9-11,20H2,1-2H3/t13-,15-/m0/s1
InChIKeyZWBHSMPXKPEYJL-ZFWWWQNUSA-N
XLogP2.06
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide
CID 3606191
(2S,4R)-4-amino-N,N-diethyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 56721956
(3R)-1-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylpiperidine
CID 145119200
1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide
CID 3704873
1-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanol
CID 111113680
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618
(3S,4R)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-phenylpiperidin-3-ol
CID 162633867
[3-(difluoromethoxy)phenyl]methanol
CID 2736994
1-[[4-[2-[3-(difluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930447
1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
CID 168501837
4-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114431427
N-(2-chloroethyl)-3-(difluoromethoxy)-N-ethylbenzamide
CID 63395540

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide (CID 56721089) is (2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1Cc1cccc(OC(F)F)c1.
What is the InChIKey of (2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide?
The InChIKey is ZWBHSMPXKPEYJL-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-3-21(4-2)16(23)15-9-13(20)11-22(15)10-12-6-5-7-14(8-12)24-17(18)19/h5-8,13,15,17H,3-4,9-11,20H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide has a molecular weight of 341.40 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56721089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).