[(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate

C16H24INO3 — CID 140610646

IUPAC[(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate
SMILESCO[C@@](CC(C)C)(OC(=O)NC(C)C)c1ccccc1I
InChIInChI=1S/C16H24INO3/c1-11(2)10-16(20-5,21-15(19)18-12(3)4)13-8-6-7-9-14(13)17/h6-9,11-12H,10H2,1-5H3,(H,18,19)/t16-/m0/s1
InChIKeyFHLRBECHHJGYOG-INIZCTEOSA-N
MW405.28 g/mol
LogP4.27
Rot. Bonds6

About [(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate

[(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate (PubChem CID 140610646) has the molecular formula C16H24INO3 and a molecular weight of 405.28 g/mol. Its IUPAC name is [(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate
PubChem CID140610646
Molecular FormulaC16H24INO3
Molecular Weight405.28 g/mol
Exact Mass405.08
IUPAC Name[(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate
SMILESCO[C@@](CC(C)C)(OC(=O)NC(C)C)c1ccccc1I
InChIInChI=1S/C16H24INO3/c1-11(2)10-16(20-5,21-15(19)18-12(3)4)13-8-6-7-9-14(13)17/h6-9,11-12H,10H2,1-5H3,(H,18,19)/t16-/m0/s1
InChIKeyFHLRBECHHJGYOG-INIZCTEOSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate
CID 140610619
[(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate
CID 141371940
[(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate
CID 140610626
[4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate
CID 174741142
(2-methyl-1-phenylpropan-2-yl) N-propan-2-ylcarbamate
CID 66626118
3-(2-iodophenyl)-2,4-dimethylpentan-3-ol
CID 11974474
[1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid
CID 135373931
N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine
CID 174814337
(2-chloro-6-iodophenyl) N-propan-2-ylcarbamate
CID 11209985
[(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate
CID 150023504
N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine
CID 174741016
(2-methoxyphenyl) N-propan-2-ylcarbamate
CID 2802349

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate (CID 140610646) is [(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate is CO[C@@](CC(C)C)(OC(=O)NC(C)C)c1ccccc1I.
What is the InChIKey of [(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate?
The InChIKey is FHLRBECHHJGYOG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24INO3/c1-11(2)10-16(20-5,21-15(19)18-12(3)4)13-8-6-7-9-14(13)17/h6-9,11-12H,10H2,1-5H3,(H,18,19)/t16-/m0/s1.
What are the key properties of [(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate?
[(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate has a molecular weight of 405.28 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 140610646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).