methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate

C20H29N3O7 — CID 11430159

IUPACmethyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OCc2ccc([N+](=O)[O-])cc2)CN1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H29N3O7/c1-20(2,3)30-19(25)21-9-10-22-12-16(11-17(22)18(24)28-4)29-13-14-5-7-15(8-6-14)23(26)27/h5-8,16-17H,9-13H2,1-4H3,(H,21,25)/t16-,17-/m0/s1
InChIKeyCYGHLGZBDXPXSF-IRXDYDNUSA-N
MW423.47 g/mol
LogP2.25
Rot. Bonds8

About methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate (PubChem CID 11430159) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate
PubChem CID11430159
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Namemethyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OCc2ccc([N+](=O)[O-])cc2)CN1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H29N3O7/c1-20(2,3)30-19(25)21-9-10-22-12-16(11-17(22)18(24)28-4)29-13-14-5-7-15(8-6-14)23(26)27/h5-8,16-17H,9-13H2,1-4H3,(H,21,25)/t16-,17-/m0/s1
InChIKeyCYGHLGZBDXPXSF-IRXDYDNUSA-N
XLogP2.25
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate
CID 72979082
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate
CID 162384002
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 172994765
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
(4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
CID 15416776

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate (CID 11430159) is methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OCc2ccc([N+](=O)[O-])cc2)CN1CCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate?
The InChIKey is CYGHLGZBDXPXSF-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-20(2,3)30-19(25)21-9-10-22-12-16(11-17(22)18(24)28-4)29-13-14-5-7-15(8-6-14)23(26)27/h5-8,16-17H,9-13H2,1-4H3,(H,21,25)/t16-,17-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11430159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).