1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid

C9H13NO2 — CID 146338302

IUPAC1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid
SMILESC=CC(=C)NCC1(C(=O)O)CC1
InChIInChI=1S/C9H13NO2/c1-3-7(2)10-6-9(4-5-9)8(11)12/h3,10H,1-2,4-6H2,(H,11,12)
InChIKeySXGUEPNSQWHOOC-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.14
Rot. Bonds5

About 1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid

1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 146338302) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID146338302
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid
SMILESC=CC(=C)NCC1(C(=O)O)CC1
InChIInChI=1S/C9H13NO2/c1-3-7(2)10-6-9(4-5-9)8(11)12/h3,10H,1-2,4-6H2,(H,11,12)
InChIKeySXGUEPNSQWHOOC-UHFFFAOYSA-N
XLogP1.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(prop-2-enoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433038
1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid
CID 113310746
1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450630
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438452
1-[[[(Z)-2-methylpent-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449763
1-[(diethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450090
1-[[(2-amino-2-oxoethyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 53397452
1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
1-[(carbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433058
1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436444
1-[(4-methoxybutanoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115449369

Frequently Asked Questions

What is the IUPAC name of 1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid (CID 146338302) is 1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid is C=CC(=C)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is SXGUEPNSQWHOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-7(2)10-6-9(4-5-9)8(11)12/h3,10H,1-2,4-6H2,(H,11,12).
What are the key properties of 1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(buta-1,3-dien-2-ylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146338302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).