(1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

C17H26N2O3 — CID 171675875

IUPAC(1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCN(CC1CC1)C(=O)C1[C@H]2CN(C(=O)C3CCOCC3)C[C@H]12
InChIInChI=1S/C17H26N2O3/c1-18(8-11-2-3-11)17(21)15-13-9-19(10-14(13)15)16(20)12-4-6-22-7-5-12/h11-15H,2-10H2,1H3/t13-,14-/m0/s1
InChIKeyXKSVHDMRKHBGJR-KBPBESRZSA-N
MW306.41 g/mol
LogP0.99
Rot. Bonds4

About (1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 171675875) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID171675875
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCN(CC1CC1)C(=O)C1[C@H]2CN(C(=O)C3CCOCC3)C[C@H]12
InChIInChI=1S/C17H26N2O3/c1-18(8-11-2-3-11)17(21)15-13-9-19(10-14(13)15)16(20)12-4-6-22-7-5-12/h11-15H,2-10H2,1H3/t13-,14-/m0/s1
InChIKeyXKSVHDMRKHBGJR-KBPBESRZSA-N
XLogP0.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 171675875) is (1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is CN(CC1CC1)C(=O)C1[C@H]2CN(C(=O)C3CCOCC3)C[C@H]12.
What is the InChIKey of (1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is XKSVHDMRKHBGJR-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-18(8-11-2-3-11)17(21)15-13-9-19(10-14(13)15)16(20)12-4-6-22-7-5-12/h11-15H,2-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-(cyclopropylmethyl)-N-methyl-3-(oxane-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 171675875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).