(2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

C16H31N3O2 — CID 103929357

IUPAC(2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)[C@@H](N)C(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)14(17)15(20)19-8-5-7-18(9-10-19)12-13-6-4-11-21-13/h13-14H,4-12,17H2,1-3H3/t13?,14-/m0/s1
InChIKeyDUTYWLJGMLPIBU-KZUDCZAMSA-N
MW297.44 g/mol
LogP1.07
Rot. Bonds3

About (2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

(2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 103929357) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is (2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID103929357
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name(2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)[C@@H](N)C(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)14(17)15(20)19-8-5-7-18(9-10-19)12-13-6-4-11-21-13/h13-14H,4-12,17H2,1-3H3/t13?,14-/m0/s1
InChIKeyDUTYWLJGMLPIBU-KZUDCZAMSA-N
XLogP1.07
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 114014436
2-amino-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869581
2-amino-2-cyclopropyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60963202
(2S,3S)-2-amino-3-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentan-1-one
CID 61164059
2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 63198975
(2S)-2-methyl-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 94811730
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
(2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 61163866
4-amino-5-oxo-5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoic acid
CID 64890084
2-amino-N-[2-oxo-2-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethyl]acetamide
CID 60963316
2-(cyclopropylmethylamino)-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 60963080
2-(methylamino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869583

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of (2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (CID 103929357) is (2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)(C)[C@@H](N)C(=O)N1CCCN(CC2CCCO2)CC1.
What is the InChIKey of (2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is DUTYWLJGMLPIBU-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)14(17)15(20)19-8-5-7-18(9-10-19)12-13-6-4-11-21-13/h13-14H,4-12,17H2,1-3H3/t13?,14-/m0/s1.
What are the key properties of (2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
(2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 297.44 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 103929357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).