tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate

C19H25ClN2O3 — CID 177211599

IUPACtert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC(NC(=O)/C=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H25ClN2O3/c1-19(2,3)25-18(24)21-12-14-10-16(11-14)22-17(23)9-6-13-4-7-15(20)8-5-13/h4-9,14,16H,10-12H2,1-3H3,(H,21,24)(H,22,23)/b9-6+
InChIKeySUKQCKNONNFUCH-RMKNXTFCSA-N
MW364.87 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate

tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 177211599) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate
PubChem CID177211599
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Nametert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC(NC(=O)/C=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H25ClN2O3/c1-19(2,3)25-18(24)21-12-14-10-16(11-14)22-17(23)9-6-13-4-7-15(20)8-5-13/h4-9,14,16H,10-12H2,1-3H3,(H,21,24)(H,22,23)/b9-6+
InChIKeySUKQCKNONNFUCH-RMKNXTFCSA-N
XLogP3.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-N-(3-methylcyclopentyl)prop-2-enamide
CID 14967663
3-(4-chlorophenyl)-N-[2-(cyclopropylamino)ethyl]prop-2-enamide
CID 76948159
tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918934
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542176
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[3-[(4-chlorophenyl)methylamino]cyclobutyl]carbamate
CID 80558975
(E)-3-(4-chlorophenyl)-N-(pyrrolidin-3-ylmethyl)prop-2-enamide
CID 80562970
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
CID 95753582
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate (CID 177211599) is tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CC(NC(=O)/C=C/c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate?
The InChIKey is SUKQCKNONNFUCH-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-19(2,3)25-18(24)21-12-14-10-16(11-14)22-17(23)9-6-13-4-7-15(20)8-5-13/h4-9,14,16H,10-12H2,1-3H3,(H,21,24)(H,22,23)/b9-6+.
What are the key properties of tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate?
tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 364.87 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 177211599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).