2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

C16H19IN2O2 — CID 57012470

IUPAC2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESO=C(CI)N1CC2C=C(NOCc3ccccc3)CC2C1
InChIInChI=1S/C16H19IN2O2/c17-8-16(20)19-9-13-6-15(7-14(13)10-19)18-21-11-12-4-2-1-3-5-12/h1-6,13-14,18H,7-11H2
InChIKeyYZZDQQOXOHBFDS-UHFFFAOYSA-N
MW398.24 g/mol
LogP2.51
Rot. Bonds5

About 2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (PubChem CID 57012470) has the molecular formula C16H19IN2O2 and a molecular weight of 398.24 g/mol. Its IUPAC name is 2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
PubChem CID57012470
Molecular FormulaC16H19IN2O2
Molecular Weight398.24 g/mol
Exact Mass398.05
IUPAC Name2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESO=C(CI)N1CC2C=C(NOCc3ccccc3)CC2C1
InChIInChI=1S/C16H19IN2O2/c17-8-16(20)19-9-13-6-15(7-14(13)10-19)18-21-11-12-4-2-1-3-5-12/h1-6,13-14,18H,7-11H2
InChIKeyYZZDQQOXOHBFDS-UHFFFAOYSA-N
XLogP2.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one
CID 101420301
Octahydro-2-(iodoacetyl)-5-[(phenylmethoxy)imino]cyclopenta[c]pyrrole
CID 19955567
tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 57042903
3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 57075119
1-[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-(phenylmethoxyamino)ethenyl]pyrrolidin-2-one
CID 90925107
1-[3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-(phenylmethoxyamino)prop-2-enyl]pyrrolidin-2-one
CID 91227253
1-[3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-(phenylmethoxyamino)prop-1-enyl]pyrrolidin-2-one
CID 91364249
(3S,4R)-4-(iodomethyl)-3-(2-methylpropyl)-1-phenylmethoxypyrrolidin-2-one
CID 101573550
(3S,4S)-4-(iodomethyl)-1-phenylmethoxy-3-propan-2-ylpyrrolidin-2-one
CID 102151400

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The IUPAC name of 2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (CID 57012470) is 2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The canonical SMILES for 2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is O=C(CI)N1CC2C=C(NOCc3ccccc3)CC2C1.
What is the InChIKey of 2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The InChIKey is YZZDQQOXOHBFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O2/c17-8-16(20)19-9-13-6-15(7-14(13)10-19)18-21-11-12-4-2-1-3-5-12/h1-6,13-14,18H,7-11H2.
What are the key properties of 2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone has a molecular weight of 398.24 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 57012470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).