(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide

C18H21BrN2O2 — CID 94643888

IUPAC(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide
SMILESC#CCN1CCCC[C@@H]1C(=O)N[C@@H]1CCOc2ccc(Br)cc21
InChIInChI=1S/C18H21BrN2O2/c1-2-9-21-10-4-3-5-16(21)18(22)20-15-8-11-23-17-7-6-13(19)12-14(15)17/h1,6-7,12,15-16H,3-5,8-11H2,(H,20,22)/t15-,16-/m1/s1
InChIKeyMHVPASJNLKFXTQ-HZPDHXFCSA-N
MW377.28 g/mol
LogP2.88
Rot. Bonds3

About (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide

(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide (PubChem CID 94643888) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide
PubChem CID94643888
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide
SMILESC#CCN1CCCC[C@@H]1C(=O)N[C@@H]1CCOc2ccc(Br)cc21
InChIInChI=1S/C18H21BrN2O2/c1-2-9-21-10-4-3-5-16(21)18(22)20-15-8-11-23-17-7-6-13(19)12-14(15)17/h1,6-7,12,15-16H,3-5,8-11H2,(H,20,22)/t15-,16-/m1/s1
InChIKeyMHVPASJNLKFXTQ-HZPDHXFCSA-N
XLogP2.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide?
The IUPAC name of (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide (CID 94643888) is (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide is C#CCN1CCCC[C@@H]1C(=O)N[C@@H]1CCOc2ccc(Br)cc21.
What is the InChIKey of (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide?
The InChIKey is MHVPASJNLKFXTQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-2-9-21-10-4-3-5-16(21)18(22)20-15-8-11-23-17-7-6-13(19)12-14(15)17/h1,6-7,12,15-16H,3-5,8-11H2,(H,20,22)/t15-,16-/m1/s1.
What are the key properties of (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide?
(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide has a molecular weight of 377.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide is sourced from PubChem (CID 94643888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).