2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid

C12H19NO4 — CID 175325953

IUPAC2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid
SMILESCC(C)(C)OC(=O)NC1CCC(=CC(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-5-4-8(6-9)7-10(14)15/h7,9H,4-6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyLCNNNMJCEABNSO-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.07
Rot. Bonds2

About 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid (PubChem CID 175325953) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid
PubChem CID175325953
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid
SMILESCC(C)(C)OC(=O)NC1CCC(=CC(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-5-4-8(6-9)7-10(14)15/h7,9H,4-6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyLCNNNMJCEABNSO-UHFFFAOYSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.07
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

tert-butyl N-(3-ethylidenecyclopentyl)carbamate
CID 174757466
tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate
CID 139566496
tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate
CID 158695035
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
tert-butyl N-(6-methylidenepiperidin-3-yl)carbamate
CID 134551040
tert-butyl N-(4-methylidenecycloheptyl)carbamate
CID 167064848
5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
CID 135397627
[[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]amino]carbamic acid
CID 150881139
tert-butyl N-[(1R)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R)-3-oxocyclopentyl]carbamate
CID 159223543
tert-butyl N-[(1R)-3-(difluoromethylidene)cyclohexyl]carbamate
CID 171829556
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67499928

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid (CID 175325953) is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid is CC(C)(C)OC(=O)NC1CCC(=CC(=O)O)C1.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid?
The InChIKey is LCNNNMJCEABNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-5-4-8(6-9)7-10(14)15/h7,9H,4-6H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid?
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid has a molecular weight of 241.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid is sourced from PubChem (CID 175325953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).