1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride

C21H35ClN2O4 — CID 163536346

IUPAC1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
SMILESCCC(=O)[C@@]12C[C@@H]1CN(C(=O)OC(C)(C)C)C2.CCC(=O)[C@]12CNC[C@H]1C2.Cl
InChIInChI=1S/C13H21NO3.C8H13NO.ClH/c1-5-10(15)13-6-9(13)7-14(8-13)11(16)17-12(2,3)4;1-2-7(10)8-3-6(8)4-9-5-8;/h9H,5-8H2,1-4H3;6,9H,2-5H2,1H3;1H/t9-,13-;6-,8-;/m11./s1
InChIKeyACZVHZXLHRBYGM-HNXGBYBCSA-N
MW414.97 g/mol
LogP3.22
Rot. Bonds4

About 1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride

1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride (PubChem CID 163536346) has the molecular formula C21H35ClN2O4 and a molecular weight of 414.97 g/mol. Its IUPAC name is 1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
PubChem CID163536346
Molecular FormulaC21H35ClN2O4
Molecular Weight414.97 g/mol
Exact Mass414.23
IUPAC Name1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
SMILESCCC(=O)[C@@]12C[C@@H]1CN(C(=O)OC(C)(C)C)C2.CCC(=O)[C@]12CNC[C@H]1C2.Cl
InChIInChI=1S/C13H21NO3.C8H13NO.ClH/c1-5-10(15)13-6-9(13)7-14(8-13)11(16)17-12(2,3)4;1-2-7(10)8-3-6(8)4-9-5-8;/h9H,5-8H2,1-4H3;6,9H,2-5H2,1H3;1H/t9-,13-;6-,8-;/m11./s1
InChIKeyACZVHZXLHRBYGM-HNXGBYBCSA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.97
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride with MolForge

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Related Compounds

5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate
CID 131847344
tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 138106317
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
tert-butyl (3aR)-3a-(trifluoromethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134715872
2-O-tert-butyl 7a-O-ethyl (3aR,7aS)-3,3a,4,5,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
CID 71305549
tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 154779865
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
tert-butyl (3aS,5S,6aS)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 146422919
4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate
CID 139035293
tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 164557759

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The IUPAC name of 1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride (CID 163536346) is 1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride.
What is the SMILES notation for 1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The canonical SMILES for 1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride is CCC(=O)[C@@]12C[C@@H]1CN(C(=O)OC(C)(C)C)C2.CCC(=O)[C@]12CNC[C@H]1C2.Cl.
What is the InChIKey of 1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The InChIKey is ACZVHZXLHRBYGM-HNXGBYBCSA-N. The full InChI is InChI=1S/C13H21NO3.C8H13NO.ClH/c1-5-10(15)13-6-9(13)7-14(8-13)11(16)17-12(2,3)4;1-2-7(10)8-3-6(8)4-9-5-8;/h9H,5-8H2,1-4H3;6,9H,2-5H2,1H3;1H/t9-,13-;6-,8-;/m11./s1.
What are the key properties of 1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride has a molecular weight of 414.97 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride is sourced from PubChem (CID 163536346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).