tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C19H33N2O7P — CID 59127633

IUPACtert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C19H33N2O7P/c1-7-13-11-19(13,29(25,26-8-2)27-9-3)20-16(23)15-10-14(22)12-21(15)17(24)28-18(4,5)6/h7,13-15,22H,1,8-12H2,2-6H3,(H,20,23)/t13-,14-,15+,19+/m1/s1
InChIKeyDLFXCSLRHHJBDO-CUYVQJCZSA-N
MW432.45 g/mol
LogP2.64
Rot. Bonds8

About tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 59127633) has the molecular formula C19H33N2O7P and a molecular weight of 432.45 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID59127633
Molecular FormulaC19H33N2O7P
Molecular Weight432.45 g/mol
Exact Mass432.20
IUPAC Nametert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C19H33N2O7P/c1-7-13-11-19(13,29(25,26-8-2)27-9-3)20-16(23)15-10-14(22)12-21(15)17(24)28-18(4,5)6/h7,13-15,22H,1,8-12H2,2-6H3,(H,20,23)/t13-,14-,15+,19+/m1/s1
InChIKeyDLFXCSLRHHJBDO-CUYVQJCZSA-N
XLogP2.64
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 58820495
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
tert-butyl (2S,4R)-2-[[(2S)-butan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41374897
(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 90874771
tert-butyl (2R,4R)-4-hydroxy-2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 166771165
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 89145443
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
2-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-prop-2-enoxypentanenitrilium
CID 163784212
tert-butyl 4-hydroxy-2-[(2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 71029023

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 59127633) is tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)P(=O)(OCC)OCC.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is DLFXCSLRHHJBDO-CUYVQJCZSA-N. The full InChI is InChI=1S/C19H33N2O7P/c1-7-13-11-19(13,29(25,26-8-2)27-9-3)20-16(23)15-10-14(22)12-21(15)17(24)28-18(4,5)6/h7,13-15,22H,1,8-12H2,2-6H3,(H,20,23)/t13-,14-,15+,19+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 432.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59127633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).