tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate

C16H20N2O3 — CID 87320464

IUPACtert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(N=C=O)cc2)C1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-9-8-13(10-18)12-4-6-14(7-5-12)17-11-19/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyXZAPOBWDRSFYNC-CYBMUJFWSA-N
MW288.35 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate (PubChem CID 87320464) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate
PubChem CID87320464
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(N=C=O)cc2)C1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-9-8-13(10-18)12-4-6-14(7-5-12)17-11-19/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyXZAPOBWDRSFYNC-CYBMUJFWSA-N
XLogP3.38
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate
CID 163955453
tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate
CID 115052584
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate
CID 169354641
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate (CID 87320464) is tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(N=C=O)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate?
The InChIKey is XZAPOBWDRSFYNC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-9-8-13(10-18)12-4-6-14(7-5-12)17-11-19/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87320464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).