[(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate

C16H25NO3 — CID 118186910

IUPAC[(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate
SMILESC=C(O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CC#CCC)C(C)(C)C
InChIInChI=1S/C16H25NO3/c1-6-7-8-9-12-10-13(12)20-15(19)17-14(11(2)18)16(3,4)5/h12-14,18H,2,6,9-10H2,1,3-5H3,(H,17,19)/t12-,13-,14-/m1/s1
InChIKeyDIEWHNIQVVFDJK-MGPQQGTHSA-N
MW279.38 g/mol
LogP3.39
Rot. Bonds4

About [(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate

[(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate (PubChem CID 118186910) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is [(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate.

Molecular Properties

Compound Name[(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate
PubChem CID118186910
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name[(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate
SMILESC=C(O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CC#CCC)C(C)(C)C
InChIInChI=1S/C16H25NO3/c1-6-7-8-9-12-10-13(12)20-15(19)17-14(11(2)18)16(3,4)5/h12-14,18H,2,6,9-10H2,1,3-5H3,(H,17,19)/t12-,13-,14-/m1/s1
InChIKeyDIEWHNIQVVFDJK-MGPQQGTHSA-N
XLogP3.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate?
The IUPAC name of [(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate (CID 118186910) is [(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate.
What is the SMILES notation for [(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate?
The canonical SMILES for [(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate is C=C(O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CC#CCC)C(C)(C)C.
What is the InChIKey of [(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate?
The InChIKey is DIEWHNIQVVFDJK-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-7-8-9-12-10-13(12)20-15(19)17-14(11(2)18)16(3,4)5/h12-14,18H,2,6,9-10H2,1,3-5H3,(H,17,19)/t12-,13-,14-/m1/s1.
What are the key properties of [(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate?
[(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate has a molecular weight of 279.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate is sourced from PubChem (CID 118186910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).