(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid

C14H18N2O3 — CID 43654552

IUPAC(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCC(C)(C)NC(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-14(2,3)16-13(19)15-11-7-4-10(5-8-11)6-9-12(17)18/h4-9H,1-3H3,(H,17,18)(H2,15,16,19)/b9-6+
InChIKeyBGIIXWSQPAPKJQ-RMKNXTFCSA-N
MW262.31 g/mol
LogP2.70
Rot. Bonds3

About (E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid

(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 43654552) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID43654552
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCC(C)(C)NC(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-14(2,3)16-13(19)15-11-7-4-10(5-8-11)6-9-12(17)18/h4-9H,1-3H3,(H,17,18)(H2,15,16,19)/b9-6+
InChIKeyBGIIXWSQPAPKJQ-RMKNXTFCSA-N
XLogP2.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 103463288
3-[4-(tert-butylcarbamoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 77069562
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61192820
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid
CID 61299940
3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid
CID 70107822
(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91687037
3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 76937016
3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
CID 61205448
3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61182833
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid (CID 43654552) is (E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid is CC(C)(C)NC(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is BGIIXWSQPAPKJQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,3)16-13(19)15-11-7-4-10(5-8-11)6-9-12(17)18/h4-9H,1-3H3,(H,17,18)(H2,15,16,19)/b9-6+.
What are the key properties of (E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43654552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).