(1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride

C18H30ClN3O5 — CID 163751943

IUPAC(1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)O)[C@@H]2C1.CNC(=O)C1[C@H]2CNC[C@@H]12.Cl
InChIInChI=1S/C11H17NO4.C7H12N2O.ClH/c1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14;1-8-7(10)6-4-2-9-3-5(4)6;/h6-8H,4-5H2,1-3H3,(H,13,14);4-6,9H,2-3H2,1H3,(H,8,10);1H/t6-,7+,8?;4-,5+,6?;
InChIKeyUNIYJSFBRNJMJG-RHJNBHOWSA-N
MW403.91 g/mol
LogP0.80
Rot. Bonds2

About (1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride

(1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride (PubChem CID 163751943) has the molecular formula C18H30ClN3O5 and a molecular weight of 403.91 g/mol. Its IUPAC name is (1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride
PubChem CID163751943
Molecular FormulaC18H30ClN3O5
Molecular Weight403.91 g/mol
Exact Mass403.19
IUPAC Name(1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)O)[C@@H]2C1.CNC(=O)C1[C@H]2CNC[C@@H]12.Cl
InChIInChI=1S/C11H17NO4.C7H12N2O.ClH/c1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14;1-8-7(10)6-4-2-9-3-5(4)6;/h6-8H,4-5H2,1-3H3,(H,13,14);4-6,9H,2-3H2,1H3,(H,8,10);1H/t6-,7+,8?;4-,5+,6?;
InChIKeyUNIYJSFBRNJMJG-RHJNBHOWSA-N
XLogP0.80
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl 6-(dimethylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69499244
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396371
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
CID 162156200
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748
tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate
CID 71305702
tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
CID 164978891
(3S,5R)-5-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 67320622

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride?
The IUPAC name of (1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride (CID 163751943) is (1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride.
What is the SMILES notation for (1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride?
The canonical SMILES for (1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)O)[C@@H]2C1.CNC(=O)C1[C@H]2CNC[C@@H]12.Cl.
What is the InChIKey of (1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride?
The InChIKey is UNIYJSFBRNJMJG-RHJNBHOWSA-N. The full InChI is InChI=1S/C11H17NO4.C7H12N2O.ClH/c1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14;1-8-7(10)6-4-2-9-3-5(4)6;/h6-8H,4-5H2,1-3H3,(H,13,14);4-6,9H,2-3H2,1H3,(H,8,10);1H/t6-,7+,8?;4-,5+,6?;.
What are the key properties of (1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride?
(1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 163751943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).