(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide

C20H28N2O3 — CID 99848777

IUPAC(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
SMILESCOc1cc(OC)cc(N2CC[C@H](CNC(=O)C3[C@H]4CCC[C@@H]34)C2)c1
InChIInChI=1S/C20H28N2O3/c1-24-15-8-14(9-16(10-15)25-2)22-7-6-13(12-22)11-21-20(23)19-17-4-3-5-18(17)19/h8-10,13,17-19H,3-7,11-12H2,1-2H3,(H,21,23)/t13-,17-,18+,19?/m1/s1
InChIKeyKSIUSKWSLWTWBJ-UQIORVJUSA-N
MW344.45 g/mol
LogP2.69
Rot. Bonds6

About (1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 99848777) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
PubChem CID99848777
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
SMILESCOc1cc(OC)cc(N2CC[C@H](CNC(=O)C3[C@H]4CCC[C@@H]34)C2)c1
InChIInChI=1S/C20H28N2O3/c1-24-15-8-14(9-16(10-15)25-2)22-7-6-13(12-22)11-21-20(23)19-17-4-3-5-18(17)19/h8-10,13,17-19H,3-7,11-12H2,1-2H3,(H,21,23)/t13-,17-,18+,19?/m1/s1
InChIKeyKSIUSKWSLWTWBJ-UQIORVJUSA-N
XLogP2.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119898769
(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119898744
(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
CID 119898755
N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide
CID 124847105
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]morpholine-2-carboxamide;dihydrochloride
CID 119898772
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
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride
CID 119898718
(2S)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 122081483
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120670556
3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981305

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide (CID 99848777) is (1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide is COc1cc(OC)cc(N2CC[C@H](CNC(=O)C3[C@H]4CCC[C@@H]34)C2)c1.
What is the InChIKey of (1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is KSIUSKWSLWTWBJ-UQIORVJUSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-15-8-14(9-16(10-15)25-2)22-7-6-13(12-22)11-21-20(23)19-17-4-3-5-18(17)19/h8-10,13,17-19H,3-7,11-12H2,1-2H3,(H,21,23)/t13-,17-,18+,19?/m1/s1.
What are the key properties of (1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide?
(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 344.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 99848777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).