tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate

C14H21NO3 — CID 89271681

IUPACtert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate
SMILESC=C(C)C(=O)[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO3/c1-9(2)12(16)10-6-7-11(8-10)15-13(17)18-14(3,4)5/h6-7,10-11H,1,8H2,2-5H3,(H,15,17)/t10-,11+/m0/s1
InChIKeyQVCZNLDLLDERNO-WDEREUQCSA-N
MW251.33 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate

tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate (PubChem CID 89271681) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate
PubChem CID89271681
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate
SMILESC=C(C)C(=O)[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO3/c1-9(2)12(16)10-6-7-11(8-10)15-13(17)18-14(3,4)5/h6-7,10-11H,1,8H2,2-5H3,(H,15,17)/t10-,11+/m0/s1
InChIKeyQVCZNLDLLDERNO-WDEREUQCSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 70805737
methyl (1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 86313516
tert-butyl N-[(1R,4R)-4-(2-hydroxyethyl)cyclopent-2-en-1-yl]carbamate
CID 102483030
1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate
CID 75084301
tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate
CID 25112436
tert-butyl N-[(1S,4R)-4-(ethoxymethyl)cyclopent-2-en-1-yl]carbamate
CID 141129683
tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate
CID 15768172
tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate
CID 71163238
tert-butyl N-(3-prop-1-en-2-yloxycyclobutyl)carbamate
CID 163950000
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1S,4R)-4-amino-2-methoxycyclopentyl]carbamate
CID 143194113
tert-butyl N-[3-(3-methylbut-3-enoyl)cyclobutyl]carbamate
CID 165467173

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate (CID 89271681) is tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate is C=C(C)C(=O)[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate?
The InChIKey is QVCZNLDLLDERNO-WDEREUQCSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)12(16)10-6-7-11(8-10)15-13(17)18-14(3,4)5/h6-7,10-11H,1,8H2,2-5H3,(H,15,17)/t10-,11+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate?
tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 89271681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).