(3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one

C12H22N2O2 — CID 161360902

IUPAC(3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one
SMILESCC(=O)C1(CC(=O)[C@@H](N)CCCCN)CC1
InChIInChI=1S/C12H22N2O2/c1-9(15)12(5-6-12)8-11(16)10(14)4-2-3-7-13/h10H,2-8,13-14H2,1H3/t10-/m0/s1
InChIKeyVPDSYMGTOLJWNR-JTQLQIEISA-N
MW226.32 g/mol
LogP0.77
Rot. Bonds8

About (3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one

(3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one (PubChem CID 161360902) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one.

Molecular Properties

Compound Name(3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one
PubChem CID161360902
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one
SMILESCC(=O)C1(CC(=O)[C@@H](N)CCCCN)CC1
InChIInChI=1S/C12H22N2O2/c1-9(15)12(5-6-12)8-11(16)10(14)4-2-3-7-13/h10H,2-8,13-14H2,1H3/t10-/m0/s1
InChIKeyVPDSYMGTOLJWNR-JTQLQIEISA-N
XLogP0.77
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3,7-diamino-1-(2-oxopropylamino)heptan-2-one
CID 166782161
3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride
CID 174780246
dihydroxysilyl 2,6-diaminohexanoate
CID 173078416
dihydroxysilyl (2S)-2,6-diaminohexanoate
CID 123678119
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
S-methyl (2S)-2,6-diaminohexanethioate
CID 139683383
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889
2,13-diaminotridecanoic acid
CID 141414897

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one?
The IUPAC name of (3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one (CID 161360902) is (3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one.
What is the SMILES notation for (3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one?
The canonical SMILES for (3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one is CC(=O)C1(CC(=O)[C@@H](N)CCCCN)CC1.
What is the InChIKey of (3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one?
The InChIKey is VPDSYMGTOLJWNR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(15)12(5-6-12)8-11(16)10(14)4-2-3-7-13/h10H,2-8,13-14H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one?
(3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-acetylcyclopropyl)-3,7-diaminoheptan-2-one is sourced from PubChem (CID 161360902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).