methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate

C9H16INO2 — CID 134934490

IUPACmethyl N-[(1S,2S)-2-iodocycloheptyl]carbamate
SMILESCOC(=O)N[C@H]1CCCCC[C@@H]1I
InChIInChI=1S/C9H16INO2/c1-13-9(12)11-8-6-4-2-3-5-7(8)10/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyQMRQKYSYCLWKBI-YUMQZZPRSA-N
MW297.14 g/mol
LogP2.48
Rot. Bonds1

About methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate

methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate (PubChem CID 134934490) has the molecular formula C9H16INO2 and a molecular weight of 297.14 g/mol. Its IUPAC name is methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-2-iodocycloheptyl]carbamate
PubChem CID134934490
Molecular FormulaC9H16INO2
Molecular Weight297.14 g/mol
Exact Mass297.02
IUPAC Namemethyl N-[(1S,2S)-2-iodocycloheptyl]carbamate
SMILESCOC(=O)N[C@H]1CCCCC[C@@H]1I
InChIInChI=1S/C9H16INO2/c1-13-9(12)11-8-6-4-2-3-5-7(8)10/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyQMRQKYSYCLWKBI-YUMQZZPRSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(2-methylcyclohexyl)carbamate
CID 58423091
N-[(1S,2S)-2-iodocyclopentyl]acetamide
CID 138652376
methyl N-cyclohexadecylcarbamate
CID 131977131
1-[(1S,2S)-2-iodocyclopentyl]-3-methylurea
CID 138652029
ethane;methyl N-(2-methylcyclopentyl)carbamate
CID 145397332
2-(methoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 64817772
trans-(1R,2R)-2-(methoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 59166337
methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
CID 104701650
methyl N-[2-(2-hydroxyoxiran-2-yl)cyclohexyl]carbamate
CID 91023755
methyl N-[(1S,2R)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate
CID 118104467
methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate
CID 90482110
methyl N-[(1R,2R)-2-propanoylcyclohexyl]carbamate
CID 67724946

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate (CID 134934490) is methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate is COC(=O)N[C@H]1CCCCC[C@@H]1I.
What is the InChIKey of methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate?
The InChIKey is QMRQKYSYCLWKBI-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16INO2/c1-13-9(12)11-8-6-4-2-3-5-7(8)10/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1.
What are the key properties of methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate?
methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate has a molecular weight of 297.14 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate is sourced from PubChem (CID 134934490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).