benzyl N-tert-butyl-N-(4-iodobutyl)carbamate

C16H24INO2 — CID 91363624

IUPACbenzyl N-tert-butyl-N-(4-iodobutyl)carbamate
SMILESCC(C)(C)N(CCCCI)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24INO2/c1-16(2,3)18(12-8-7-11-17)15(19)20-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyMHKDCSUCOZLTCU-UHFFFAOYSA-N
MW389.28 g/mol
LogP4.64
Rot. Bonds6

About benzyl N-tert-butyl-N-(4-iodobutyl)carbamate

benzyl N-tert-butyl-N-(4-iodobutyl)carbamate (PubChem CID 91363624) has the molecular formula C16H24INO2 and a molecular weight of 389.28 g/mol. Its IUPAC name is benzyl N-tert-butyl-N-(4-iodobutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-tert-butyl-N-(4-iodobutyl)carbamate
PubChem CID91363624
Molecular FormulaC16H24INO2
Molecular Weight389.28 g/mol
Exact Mass389.09
IUPAC Namebenzyl N-tert-butyl-N-(4-iodobutyl)carbamate
SMILESCC(C)(C)N(CCCCI)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24INO2/c1-16(2,3)18(12-8-7-11-17)15(19)20-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyMHKDCSUCOZLTCU-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-(10-iododecyl)-2-methylpropanedioate
CID 10962778
iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate
CID 54194877
tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 69437729
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
(2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-hydroxypropanoic acid
CID 69435084
2,2,2-trifluoroethyl N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175012156
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid
CID 70145361
benzyl 5-(dimethylamino)pentanoate
CID 66632292
benzyl 2,6-diiodohexanoate
CID 22111708
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052

Frequently Asked Questions

What is the IUPAC name of benzyl N-tert-butyl-N-(4-iodobutyl)carbamate?
The IUPAC name of benzyl N-tert-butyl-N-(4-iodobutyl)carbamate (CID 91363624) is benzyl N-tert-butyl-N-(4-iodobutyl)carbamate.
What is the SMILES notation for benzyl N-tert-butyl-N-(4-iodobutyl)carbamate?
The canonical SMILES for benzyl N-tert-butyl-N-(4-iodobutyl)carbamate is CC(C)(C)N(CCCCI)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-tert-butyl-N-(4-iodobutyl)carbamate?
The InChIKey is MHKDCSUCOZLTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INO2/c1-16(2,3)18(12-8-7-11-17)15(19)20-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3.
What are the key properties of benzyl N-tert-butyl-N-(4-iodobutyl)carbamate?
benzyl N-tert-butyl-N-(4-iodobutyl)carbamate has a molecular weight of 389.28 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-tert-butyl-N-(4-iodobutyl)carbamate is sourced from PubChem (CID 91363624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).