4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide

C14H21ClN2O3 — CID 164633568

IUPAC4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)N[C@@H](CCO)C1CCOCC1
InChIInChI=1S/C14H21ClN2O3/c1-17-9-11(15)8-13(17)14(19)16-12(2-5-18)10-3-6-20-7-4-10/h8-10,12,18H,2-7H2,1H3,(H,16,19)/t12-/m0/s1
InChIKeyIIVGIZUHTJTRDG-LBPRGKRZSA-N
MW300.79 g/mol
LogP1.59
Rot. Bonds5

About 4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide

4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 164633568) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide
PubChem CID164633568
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)N[C@@H](CCO)C1CCOCC1
InChIInChI=1S/C14H21ClN2O3/c1-17-9-11(15)8-13(17)14(19)16-12(2-5-18)10-3-6-20-7-4-10/h8-10,12,18H,2-7H2,1H3,(H,16,19)/t12-/m0/s1
InChIKeyIIVGIZUHTJTRDG-LBPRGKRZSA-N
XLogP1.59
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide (CID 164633568) is 4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)N[C@@H](CCO)C1CCOCC1.
What is the InChIKey of 4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is IIVGIZUHTJTRDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-17-9-11(15)8-13(17)14(19)16-12(2-5-18)10-3-6-20-7-4-10/h8-10,12,18H,2-7H2,1H3,(H,16,19)/t12-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide?
4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 300.79 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-3-hydroxy-1-(oxan-4-yl)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 164633568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).