(2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one

C10H21N3O2 — CID 11310450

IUPAC(2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one
SMILESNCCCC[C@H](N)C(=O)N1CCC(O)C1
InChIInChI=1S/C10H21N3O2/c11-5-2-1-3-9(12)10(15)13-6-4-8(14)7-13/h8-9,14H,1-7,11-12H2/t8?,9-/m0/s1
InChIKeyPEJHUYTWYJXSMC-GKAPJAKFSA-N
MW215.30 g/mol
LogP-0.96
Rot. Bonds5

About (2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one

(2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one (PubChem CID 11310450) has the molecular formula C10H21N3O2 and a molecular weight of 215.30 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one
PubChem CID11310450
Molecular FormulaC10H21N3O2
Molecular Weight215.30 g/mol
Exact Mass215.16
IUPAC Name(2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one
SMILESNCCCC[C@H](N)C(=O)N1CCC(O)C1
InChIInChI=1S/C10H21N3O2/c11-5-2-1-3-9(12)10(15)13-6-4-8(14)7-13/h8-9,14H,1-7,11-12H2/t8?,9-/m0/s1
InChIKeyPEJHUYTWYJXSMC-GKAPJAKFSA-N
XLogP-0.96
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4r)-1-Acetyl-4-Hydroxy-N-Methyl-L-Prolinamide
CID 10797632
(2S,3R)-2-amino-3-hydroxy-1-(pyrrolidin-1-yl)butan-1-one
CID 44560823
2-Amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one
CID 21252067
3-Hydroxy-2-methylamino-1-pyrrolidin-1-yl-butan-1-one
CID 118719173
(2S,3S)-2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylpentan-1-one
CID 10845727
2-Amino-1-(3-hydroxy-pyrrolidin-1-yl)-3-methyl-pentan-1-one
CID 44364210
2,6-Diamino-1-(3-hydroxy-pyrrolidin-1-yl)-hexan-1-one
CID 44364458
(2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one;2,2,2-trifluoroacetic acid
CID 69906790
N-[(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-hydroxypropan-2-yl]octanamide
CID 130369100
N-[(2R)-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-hydroxypropan-2-yl]octanamide
CID 130369168
H-Ser-Pro-Thr-NH2
CID 9904488
N-[[(2R,3S,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl]hexanamide
CID 11852352

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one?
The IUPAC name of (2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one (CID 11310450) is (2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one.
What is the SMILES notation for (2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one?
The canonical SMILES for (2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one is NCCCC[C@H](N)C(=O)N1CCC(O)C1.
What is the InChIKey of (2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one?
The InChIKey is PEJHUYTWYJXSMC-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H21N3O2/c11-5-2-1-3-9(12)10(15)13-6-4-8(14)7-13/h8-9,14H,1-7,11-12H2/t8?,9-/m0/s1.
What are the key properties of (2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one?
(2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one has a molecular weight of 215.30 g/mol, XLogP of -0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-1-(3-hydroxypyrrolidin-1-yl)hexan-1-one is sourced from PubChem (CID 11310450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).