trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate

C23H39N3O6 — CID 171442064

IUPACtrans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1[C@@H](CCOC)N1C(=O)CC(CC)(CC)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H39N3O6/c1-8-23(9-2)14-18(27)26(20(25-23)24-21(29)32-22(4,5)6)17(11-12-30-7)15-13-16(15)19(28)31-10-3/h15-17H,8-14H2,1-7H3,(H,24,25,29)/t15-,16-,17+/m0/s1
InChIKeyLFFCLUXQLLCCGM-YESZJQIVSA-N
MW453.58 g/mol
LogP3.26
Rot. Bonds9

About trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate (PubChem CID 171442064) has the molecular formula C23H39N3O6 and a molecular weight of 453.58 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate
PubChem CID171442064
Molecular FormulaC23H39N3O6
Molecular Weight453.58 g/mol
Exact Mass453.28
IUPAC Nametrans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1[C@@H](CCOC)N1C(=O)CC(CC)(CC)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H39N3O6/c1-8-23(9-2)14-18(27)26(20(25-23)24-21(29)32-22(4,5)6)17(11-12-30-7)15-13-16(15)19(28)31-10-3/h15-17H,8-14H2,1-7H3,(H,24,25,29)/t15-,16-,17+/m0/s1
InChIKeyLFFCLUXQLLCCGM-YESZJQIVSA-N
XLogP3.26
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate (CID 171442064) is trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1[C@@H](CCOC)N1C(=O)CC(CC)(CC)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate?
The InChIKey is LFFCLUXQLLCCGM-YESZJQIVSA-N. The full InChI is InChI=1S/C23H39N3O6/c1-8-23(9-2)14-18(27)26(20(25-23)24-21(29)32-22(4,5)6)17(11-12-30-7)15-13-16(15)19(28)31-10-3/h15-17H,8-14H2,1-7H3,(H,24,25,29)/t15-,16-,17+/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[(1R)-1-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 171442064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).