benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate

C16H16INO4 — CID 98125217

IUPACbenzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate
SMILESO=C(N[C@@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2I)OCc1ccccc1
InChIInChI=1S/C16H16INO4/c17-12-10-6-9-11(15(19)22-14(9)12)13(10)18-16(20)21-7-8-4-2-1-3-5-8/h1-5,9-14H,6-7H2,(H,18,20)/t9-,10-,11+,12-,13-,14+/m1/s1
InChIKeyXBTHKQKFXVBAQV-WNWFYDSVSA-N
MW413.21 g/mol
LogP2.28
Rot. Bonds3

About benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate

benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate (PubChem CID 98125217) has the molecular formula C16H16INO4 and a molecular weight of 413.21 g/mol. Its IUPAC name is benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate
PubChem CID98125217
Molecular FormulaC16H16INO4
Molecular Weight413.21 g/mol
Exact Mass413.01
IUPAC Namebenzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate
SMILESO=C(N[C@@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2I)OCc1ccccc1
InChIInChI=1S/C16H16INO4/c17-12-10-6-9-11(15(19)22-14(9)12)13(10)18-16(20)21-7-8-4-2-1-3-5-8/h1-5,9-14H,6-7H2,(H,18,20)/t9-,10-,11+,12-,13-,14+/m1/s1
InChIKeyXBTHKQKFXVBAQV-WNWFYDSVSA-N
XLogP2.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate with MolForge

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Related Compounds

benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2733679
benzyl N-(3-azabicyclo[4.1.0]heptan-7-yl)carbamate
CID 117045629
benzyl (1R,2R,3R,5S)-2-(phenylmethoxycarbonylamino)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 23661498
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1R,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 124709082
benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101268069
benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate
CID 162966313

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate?
The IUPAC name of benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate (CID 98125217) is benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate is O=C(N[C@@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2I)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate?
The InChIKey is XBTHKQKFXVBAQV-WNWFYDSVSA-N. The full InChI is InChI=1S/C16H16INO4/c17-12-10-6-9-11(15(19)22-14(9)12)13(10)18-16(20)21-7-8-4-2-1-3-5-8/h1-5,9-14H,6-7H2,(H,18,20)/t9-,10-,11+,12-,13-,14+/m1/s1.
What are the key properties of benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate?
benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate has a molecular weight of 413.21 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate is sourced from PubChem (CID 98125217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).