[(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride

C13H27Cl2N3O2 — CID 154914601

IUPAC[(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCC(C)N1CCCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1.Cl.Cl
InChIInChI=1S/C13H25N3O2.2ClH/c1-10(2)15-4-3-5-16(7-6-15)13(18)12-8-11(17)9-14-12;;/h10-12,14,17H,3-9H2,1-2H3;2*1H/t11-,12+;;/m1../s1
InChIKeyKXZIKXSMQIRYKF-QBKBNCOFSA-N
MW328.28 g/mol
LogP0.50
Rot. Bonds2

About [(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride

[(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride (PubChem CID 154914601) has the molecular formula C13H27Cl2N3O2 and a molecular weight of 328.28 g/mol. Its IUPAC name is [(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride
PubChem CID154914601
Molecular FormulaC13H27Cl2N3O2
Molecular Weight328.28 g/mol
Exact Mass327.15
IUPAC Name[(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCC(C)N1CCCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1.Cl.Cl
InChIInChI=1S/C13H25N3O2.2ClH/c1-10(2)15-4-3-5-16(7-6-15)13(18)12-8-11(17)9-14-12;;/h10-12,14,17H,3-9H2,1-2H3;2*1H/t11-,12+;;/m1../s1
InChIKeyKXZIKXSMQIRYKF-QBKBNCOFSA-N
XLogP0.50
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-hydroxypyrrolidine-2-carbonyl)piperazin-1-yl]propanoic acid
CID 62311887
azepan-1-yl-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 28943560
(4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 91603121
(4-hydroxypyrrolidin-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 54869715
[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119877516
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119852095
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
CID 119747793
4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde
CID 168822256
(3,4-dimethylpyrrolidin-1-yl)-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
CID 119791817
(3,3-dimethylpyrrolidin-1-yl)-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
CID 119781993
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 43501363
[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119869082

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride?
The IUPAC name of [(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride (CID 154914601) is [(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride?
The canonical SMILES for [(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride is CC(C)N1CCCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1.Cl.Cl.
What is the InChIKey of [(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride?
The InChIKey is KXZIKXSMQIRYKF-QBKBNCOFSA-N. The full InChI is InChI=1S/C13H25N3O2.2ClH/c1-10(2)15-4-3-5-16(7-6-15)13(18)12-8-11(17)9-14-12;;/h10-12,14,17H,3-9H2,1-2H3;2*1H/t11-,12+;;/m1../s1.
What are the key properties of [(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride?
[(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride has a molecular weight of 328.28 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 154914601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).