tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate

C32H53N3O10 — CID 158643363

IUPACtert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)NC1C=CC(O)C1.CC(C)(C)OC(=O)N[C@@H]1C=C[C@H](O)C1
InChIInChI=1S/C12H19NO4.2C10H17NO3/c1-8(14)16-10-6-5-9(7-10)13-11(15)17-12(2,3)4;2*1-10(2,3)14-9(13)11-7-4-5-8(12)6-7/h5-6,9-10H,7H2,1-4H3,(H,13,15);2*4-5,7-8,12H,6H2,1-3H3,(H,11,13)/t9-,10+;7-,8+;/m01./s1
InChIKeyIAQVCESFKWMOBM-NRDWMXLXSA-N
MW639.79 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate

tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate (PubChem CID 158643363) has the molecular formula C32H53N3O10 and a molecular weight of 639.79 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate
PubChem CID158643363
Molecular FormulaC32H53N3O10
Molecular Weight639.79 g/mol
Exact Mass639.37
IUPAC Nametert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)NC1C=CC(O)C1.CC(C)(C)OC(=O)N[C@@H]1C=C[C@H](O)C1
InChIInChI=1S/C12H19NO4.2C10H17NO3/c1-8(14)16-10-6-5-9(7-10)13-11(15)17-12(2,3)4;2*1-10(2,3)14-9(13)11-7-4-5-8(12)6-7/h5-6,9-10H,7H2,1-4H3,(H,13,15);2*4-5,7-8,12H,6H2,1-3H3,(H,11,13)/t9-,10+;7-,8+;/m01./s1
InChIKeyIAQVCESFKWMOBM-NRDWMXLXSA-N
XLogP4.17
TPSA181.75 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.79
LogP ≤ 54.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate?
The IUPAC name of tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate (CID 158643363) is tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)NC1C=CC(O)C1.CC(C)(C)OC(=O)N[C@@H]1C=C[C@H](O)C1.
What is the InChIKey of tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate?
The InChIKey is IAQVCESFKWMOBM-NRDWMXLXSA-N. The full InChI is InChI=1S/C12H19NO4.2C10H17NO3/c1-8(14)16-10-6-5-9(7-10)13-11(15)17-12(2,3)4;2*1-10(2,3)14-9(13)11-7-4-5-8(12)6-7/h5-6,9-10H,7H2,1-4H3,(H,13,15);2*4-5,7-8,12H,6H2,1-3H3,(H,11,13)/t9-,10+;7-,8+;/m01./s1.
What are the key properties of tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate?
tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate has a molecular weight of 639.79 g/mol, XLogP of 4.17, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 158643363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).