(2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid

C15H25NO5 — CID 58667973

IUPAC(2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCCO)=CC[C@H]1C(=O)O
InChIInChI=1S/C15H25NO5/c1-15(2,3)21-14(20)16-9-8-11(5-4-10-17)6-7-12(16)13(18)19/h6,12,17H,4-5,7-10H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyLWSITNXXGJYPGE-LBPRGKRZSA-N
MW299.37 g/mol
LogP2.17
Rot. Bonds4

About (2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid

(2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid (PubChem CID 58667973) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
PubChem CID58667973
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name(2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCCO)=CC[C@H]1C(=O)O
InChIInChI=1S/C15H25NO5/c1-15(2,3)21-14(20)16-9-8-11(5-4-10-17)6-7-12(16)13(18)19/h6,12,17H,4-5,7-10H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyLWSITNXXGJYPGE-LBPRGKRZSA-N
XLogP2.17
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
The IUPAC name of (2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid (CID 58667973) is (2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid.
What is the SMILES notation for (2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
The canonical SMILES for (2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CCCO)=CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
The InChIKey is LWSITNXXGJYPGE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25NO5/c1-15(2,3)21-14(20)16-9-8-11(5-4-10-17)6-7-12(16)13(18)19/h6,12,17H,4-5,7-10H2,1-3H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
(2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid is sourced from PubChem (CID 58667973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).