(E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid

C16H19NO4 — CID 167736065

IUPAC(E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid
SMILESO=C(O)/C=C/CC1(NC(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C16H19NO4/c18-14(19)8-4-9-16(10-5-11-16)17-15(20)21-12-13-6-2-1-3-7-13/h1-4,6-8H,5,9-12H2,(H,17,20)(H,18,19)/b8-4+
InChIKeyDSXPRKYMHNHKSX-XBXARRHUSA-N
MW289.33 g/mol
LogP2.87
Rot. Bonds6

About (E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid

(E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid (PubChem CID 167736065) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid
PubChem CID167736065
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid
SMILESO=C(O)/C=C/CC1(NC(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C16H19NO4/c18-14(19)8-4-9-16(10-5-11-16)17-15(20)21-12-13-6-2-1-3-7-13/h1-4,6-8H,5,9-12H2,(H,17,20)(H,18,19)/b8-4+
InChIKeyDSXPRKYMHNHKSX-XBXARRHUSA-N
XLogP2.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.87
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

benzyl N-[1-(3-oxobutyl)cyclopentyl]carbamate
CID 59454089
benzyl N-[1-(propoxymethyl)cyclopentyl]carbamate
CID 11580159
tert-butyl 3-[1-(phenylmethoxycarbonylamino)cyclopentyl]propanoate
CID 67428133
[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate
CID 149019199
benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate
CID 134963166
benzyl N-[1-[(3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]carbamate
CID 74341663
(E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid
CID 11358319
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid?
The IUPAC name of (E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid (CID 167736065) is (E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid?
The canonical SMILES for (E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid is O=C(O)/C=C/CC1(NC(=O)OCc2ccccc2)CCC1.
What is the InChIKey of (E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid?
The InChIKey is DSXPRKYMHNHKSX-XBXARRHUSA-N. The full InChI is InChI=1S/C16H19NO4/c18-14(19)8-4-9-16(10-5-11-16)17-15(20)21-12-13-6-2-1-3-7-13/h1-4,6-8H,5,9-12H2,(H,17,20)(H,18,19)/b8-4+.
What are the key properties of (E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid?
(E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid is sourced from PubChem (CID 167736065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).