cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate

C20H33N3O5 — CID 164865178

About cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate

cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 164865178) has the molecular formula C20H33N3O5 and a molecular weight of 395.50 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 164865178
• Molecular Formula: C20H33N3O5
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.24
• IUPAC Name: cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@H]1C[C@@H]1CN1C(=O)CC(CC)(CC)N=C1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H33N3O5/c1-7-20(8-2)11-15(24)23(12-13-10-14(13)16(25)27-9-3)17(22-20)21-18(26)28-19(4,5)6/h13-14H,7-12H2,1-6H3,(H,21,22,26)/t13-,14+/m1/s1
• InChIKey: FUTIOOJNWQNUHW-KGLIPLIRSA-N
• XLogP: 2.86
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate (CID 164865178) is cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1CN1C(=O)CC(CC)(CC)N=C1NC(=O)OC(C)(C)C.

What is the InChIKey of cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate?

The InChIKey is FUTIOOJNWQNUHW-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H33N3O5/c1-7-20(8-2)11-15(24)23(12-13-10-14(13)16(25)27-9-3)17(22-20)21-18(26)28-19(4,5)6/h13-14H,7-12H2,1-6H3,(H,21,22,26)/t13-,14+/m1/s1.

What are the key properties of cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate?

cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 164865178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).