1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride

C15H20ClN3O2 — CID 160685176

IUPAC1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride
SMILESCl.[C-]#[N+][C@@H]1CCCN1C(=O)CNCCOc1ccccc1
InChIInChI=1S/C15H19N3O2.ClH/c1-16-14-8-5-10-18(14)15(19)12-17-9-11-20-13-6-3-2-4-7-13;/h2-4,6-7,14,17H,5,8-12H2;1H/t14-;/m0./s1
InChIKeyCDBRUAMXQSHHKN-UQKRIMTDSA-N
MW309.80 g/mol
LogP1.94
Rot. Bonds6

About 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride

1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride (PubChem CID 160685176) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride
PubChem CID160685176
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride
SMILESCl.[C-]#[N+][C@@H]1CCCN1C(=O)CNCCOc1ccccc1
InChIInChI=1S/C15H19N3O2.ClH/c1-16-14-8-5-10-18(14)15(19)12-17-9-11-20-13-6-3-2-4-7-13;/h2-4,6-7,14,17H,5,8-12H2;1H/t14-;/m0./s1
InChIKeyCDBRUAMXQSHHKN-UQKRIMTDSA-N
XLogP1.94
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methylmethanamine;(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
CID 66763203
3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone
CID 159970040
2-(2-phenoxyethylamino)acetic acid
CID 13236095
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
1-[2-[(2-phenoxyacetyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119356620
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine
CID 79612346
tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate
CID 172528178
N-ethyl-2-(2-phenoxyethylamino)acetamide
CID 60674230
2-(cyclopropylmethylamino)-N-(3-phenoxypropyl)acetamide
CID 62380963
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
1-[4-(2-phenoxyethylamino)piperidin-1-yl]ethanone
CID 54941279

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride?
The IUPAC name of 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride (CID 160685176) is 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride is Cl.[C-]#[N+][C@@H]1CCCN1C(=O)CNCCOc1ccccc1.
What is the InChIKey of 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride?
The InChIKey is CDBRUAMXQSHHKN-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H19N3O2.ClH/c1-16-14-8-5-10-18(14)15(19)12-17-9-11-20-13-6-3-2-4-7-13;/h2-4,6-7,14,17H,5,8-12H2;1H/t14-;/m0./s1.
What are the key properties of 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride?
1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride has a molecular weight of 309.80 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-isocyanopyrrolidin-1-yl]-2-(2-phenoxyethylamino)ethanone;hydrochloride is sourced from PubChem (CID 160685176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).