[(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate

C21H30BrNO3 — CID 11531934

IUPAC[(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O/C=C1\CCC[C@]1(C)[C@H](O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C21H30BrNO3/c1-14(2)23(15(3)4)20(25)26-13-17-7-6-12-21(17,5)19(24)16-8-10-18(22)11-9-16/h8-11,13-15,19,24H,6-7,12H2,1-5H3/b17-13+/t19-,21+/m1/s1
InChIKeyZFFOMLYDSBKRRA-KRKAENIYSA-N
MW424.38 g/mol
LogP5.81
Rot. Bonds5

About [(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate

[(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate (PubChem CID 11531934) has the molecular formula C21H30BrNO3 and a molecular weight of 424.38 g/mol. Its IUPAC name is [(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate
PubChem CID11531934
Molecular FormulaC21H30BrNO3
Molecular Weight424.38 g/mol
Exact Mass423.14
IUPAC Name[(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O/C=C1\CCC[C@]1(C)[C@H](O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C21H30BrNO3/c1-14(2)23(15(3)4)20(25)26-13-17-7-6-12-21(17,5)19(24)16-8-10-18(22)11-9-16/h8-11,13-15,19,24H,6-7,12H2,1-5H3/b17-13+/t19-,21+/m1/s1
InChIKeyZFFOMLYDSBKRRA-KRKAENIYSA-N
XLogP5.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one
CID 101389876
1-amino-N-[(1S)-1-(4-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 81359922
[(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate
CID 16752885
(2S)-2-[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
CID 101389868
[1-(4-bromophenyl)-1-hydroxypropan-2-yl] formate
CID 142779505
N-[1-(4-bromophenyl)ethyl]pyrrolidine-1-carboxamide
CID 75833905
N-[(1S)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800129
1-(4-bromophenyl)-2-(1-methoxycyclobutyl)ethanol
CID 103557499
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
2-[(1S)-1-(4-bromophenyl)-1-cyclopropylethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate;2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159891164
1-[(4-bromophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136566
1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene
CID 58276340

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate (CID 11531934) is [(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)O/C=C1\CCC[C@]1(C)[C@H](O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of [(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is ZFFOMLYDSBKRRA-KRKAENIYSA-N. The full InChI is InChI=1S/C21H30BrNO3/c1-14(2)23(15(3)4)20(25)26-13-17-7-6-12-21(17,5)19(24)16-8-10-18(22)11-9-16/h8-11,13-15,19,24H,6-7,12H2,1-5H3/b17-13+/t19-,21+/m1/s1.
What are the key properties of [(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate?
[(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 424.38 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 11531934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).