tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate

C18H25N3O3 — CID 169354641

IUPACtert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(N=C=O)cc2)CC1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)21-10-8-14(9-11-21)12-19-15-4-6-16(7-5-15)20-13-22/h4-7,14,19H,8-12H2,1-3H3
InChIKeyIFVSHIPMLWZEIM-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate (PubChem CID 169354641) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate
PubChem CID169354641
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(N=C=O)cc2)CC1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)21-10-8-14(9-11-21)12-19-15-4-6-16(7-5-15)20-13-22/h4-7,14,19H,8-12H2,1-3H3
InChIKeyIFVSHIPMLWZEIM-UHFFFAOYSA-N
XLogP3.71
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate
CID 163955453
tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate
CID 87320464
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103730154
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate
CID 67803080
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl 4-aminopiperidine-1-carboxylate;1-isocyanato-4-methoxybenzene;1-(4-methoxyphenyl)-3-piperidin-4-ylurea
CID 158136168
tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169354113

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate (CID 169354641) is tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ccc(N=C=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate?
The InChIKey is IFVSHIPMLWZEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)21-10-8-14(9-11-21)12-19-15-4-6-16(7-5-15)20-13-22/h4-7,14,19H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169354641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).