2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid

C12H19NO4 — CID 66828477

IUPAC2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid
SMILESC=CCCC[C@@H]1C[C@@]1(C)OC(=O)NCC(=O)O
InChIInChI=1S/C12H19NO4/c1-3-4-5-6-9-7-12(9,2)17-11(16)13-8-10(14)15/h3,9H,1,4-8H2,2H3,(H,13,16)(H,14,15)/t9-,12-/m1/s1
InChIKeySTGVBMXMBUARCY-BXKDBHETSA-N
MW241.29 g/mol
LogP1.93
Rot. Bonds7

About 2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid

2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid (PubChem CID 66828477) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid
PubChem CID66828477
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid
SMILESC=CCCC[C@@H]1C[C@@]1(C)OC(=O)NCC(=O)O
InChIInChI=1S/C12H19NO4/c1-3-4-5-6-9-7-12(9,2)17-11(16)13-8-10(14)15/h3,9H,1,4-8H2,2H3,(H,13,16)(H,14,15)/t9-,12-/m1/s1
InChIKeySTGVBMXMBUARCY-BXKDBHETSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) [(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl] carbonate
CID 87561791
trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopropan-1-ol
CID 68751280
2-(cyclopentyloxycarbonylamino)acetic acid;hept-1-ene
CID 143630986
2-(but-3-enoxycarbonylamino)acetic acid;2-methylpropane
CID 143807021
4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate
CID 160622548
(2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid
CID 66828478
methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate
CID 11218965
methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate
CID 11390720
1-adamantyl undec-10-enoate
CID 139900272
cis-(1S,2S)-2-non-8-enyl-1-propan-2-ylcyclopropan-1-ol
CID 102123336
2-methylpropyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 123440393
tritriacont-32-enoic acid
CID 54063641

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid?
The IUPAC name of 2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid (CID 66828477) is 2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid is C=CCCC[C@@H]1C[C@@]1(C)OC(=O)NCC(=O)O.
What is the InChIKey of 2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid?
The InChIKey is STGVBMXMBUARCY-BXKDBHETSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-4-5-6-9-7-12(9,2)17-11(16)13-8-10(14)15/h3,9H,1,4-8H2,2H3,(H,13,16)(H,14,15)/t9-,12-/m1/s1.
What are the key properties of 2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid?
2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid has a molecular weight of 241.29 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-1-methyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid is sourced from PubChem (CID 66828477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).