(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide

C17H27N3O3 — CID 119898755

IUPAC(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
SMILESCC[C@H](N)C(=O)NCC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C17H27N3O3/c1-4-16(18)17(21)19-10-12-5-6-20(11-12)13-7-14(22-2)9-15(8-13)23-3/h7-9,12,16H,4-6,10-11,18H2,1-3H3,(H,19,21)/t12?,16-/m0/s1
InChIKeyWKBNTQWFBKQKRN-INSVYWFGSA-N
MW321.42 g/mol
LogP1.38
Rot. Bonds7

About (2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide

(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide (PubChem CID 119898755) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
PubChem CID119898755
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
SMILESCC[C@H](N)C(=O)NCC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C17H27N3O3/c1-4-16(18)17(21)19-10-12-5-6-20(11-12)13-7-14(22-2)9-15(8-13)23-3/h7-9,12,16H,4-6,10-11,18H2,1-3H3,(H,19,21)/t12?,16-/m0/s1
InChIKeyWKBNTQWFBKQKRN-INSVYWFGSA-N
XLogP1.38
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119898744
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride
CID 119898718
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120670556
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 99848777
1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119898769
2-amino-6-chloro-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
CID 136514213
N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide
CID 124847105
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea
CID 129352995
(2S)-2-amino-N-[(1-methylpiperidin-4-yl)methyl]butanamide;dihydrochloride
CID 119866906
3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide (CID 119898755) is (2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide is CC[C@H](N)C(=O)NCC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of (2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide?
The InChIKey is WKBNTQWFBKQKRN-INSVYWFGSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-4-16(18)17(21)19-10-12-5-6-20(11-12)13-7-14(22-2)9-15(8-13)23-3/h7-9,12,16H,4-6,10-11,18H2,1-3H3,(H,19,21)/t12?,16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide?
(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide has a molecular weight of 321.42 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide is sourced from PubChem (CID 119898755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).