[(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate

C10H15NO4 — CID 163878824

IUPAC[(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate
SMILESCOC(=O)N[C@@H]1C=C[C@H](OC(C)=O)CC1
InChIInChI=1S/C10H15NO4/c1-7(12)15-9-5-3-8(4-6-9)11-10(13)14-2/h3,5,8-9H,4,6H2,1-2H3,(H,11,13)/t8-,9+/m1/s1
InChIKeyPRHWEMDAVZNBDF-BDAKNGLRSA-N
MW213.23 g/mol
LogP0.99
Rot. Bonds2

About [(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate

[(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate (PubChem CID 163878824) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is [(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate
PubChem CID163878824
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name[(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate
SMILESCOC(=O)N[C@@H]1C=C[C@H](OC(C)=O)CC1
InChIInChI=1S/C10H15NO4/c1-7(12)15-9-5-3-8(4-6-9)11-10(13)14-2/h3,5,8-9H,4,6H2,1-2H3,(H,11,13)/t8-,9+/m1/s1
InChIKeyPRHWEMDAVZNBDF-BDAKNGLRSA-N
XLogP0.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexene, 3-acetoxy-6-trifluoroacetamido-, cis-
CID 538569
Cyclohexene, 3-trifluoroacetamido-6-trifluoroacetoxy-, cis-
CID 555998
(1R,4S)-Acetic acid 4-tert-butoxycarbonylamino-cyclopent-2-enyl ester
CID 11333942
N-(4-(Acetyloxy)-2-cyclohexen-1-yl)acetamide
CID 538537
[(1R,4S,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 10757547
[(1S,4S,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662382
[(1S,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662383
[(1R,4S,5R,6S)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662384
[(1R,4S)-4-(ethoxycarbonylamino)cyclohex-2-en-1-yl] ethyl carbonate
CID 101163825
[(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 166449076
[(1R,4S,5S,6S)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 166449078
[(1S,4R,5S,6S)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 166449079

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate (CID 163878824) is [(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate is COC(=O)N[C@@H]1C=C[C@H](OC(C)=O)CC1.
What is the InChIKey of [(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate?
The InChIKey is PRHWEMDAVZNBDF-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H15NO4/c1-7(12)15-9-5-3-8(4-6-9)11-10(13)14-2/h3,5,8-9H,4,6H2,1-2H3,(H,11,13)/t8-,9+/m1/s1.
What are the key properties of [(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate?
[(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate has a molecular weight of 213.23 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(methoxycarbonylamino)cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 163878824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).