tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate

C14H20INO2 — CID 14941752

IUPACtert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CI)Cc1ccccc1
InChIInChI=1S/C14H20INO2/c1-14(2,3)18-13(17)16-12(10-15)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyOOWACWHUQANTFH-LBPRGKRZSA-N
MW361.22 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate (PubChem CID 14941752) has the molecular formula C14H20INO2 and a molecular weight of 361.22 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate
PubChem CID14941752
Molecular FormulaC14H20INO2
Molecular Weight361.22 g/mol
Exact Mass361.05
IUPAC Nametert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CI)Cc1ccccc1
InChIInChI=1S/C14H20INO2/c1-14(2,3)18-13(17)16-12(10-15)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyOOWACWHUQANTFH-LBPRGKRZSA-N
XLogP3.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate (CID 14941752) is tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CI)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate?
The InChIKey is OOWACWHUQANTFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20INO2/c1-14(2,3)18-13(17)16-12(10-15)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate has a molecular weight of 361.22 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 14941752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).