benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C18H24F2N2O4 — CID 175605633

IUPACbenzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CC(C(F)F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24F2N2O4/c1-18(2,3)26-16(23)21-14-9-13(15(19)20)10-22(14)17(24)25-11-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3,(H,21,23)
InChIKeyBCCXKSBXYBEXDB-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.76
Rot. Bonds4

About benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 175605633) has the molecular formula C18H24F2N2O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
PubChem CID175605633
Molecular FormulaC18H24F2N2O4
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Namebenzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CC(C(F)F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24F2N2O4/c1-18(2,3)26-16(23)21-14-9-13(15(19)20)10-22(14)17(24)25-11-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3,(H,21,23)
InChIKeyBCCXKSBXYBEXDB-UHFFFAOYSA-N
XLogP3.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 175798044
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
CID 170765411
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 175605633) is benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NC1CC(C(F)F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The InChIKey is BCCXKSBXYBEXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O4/c1-18(2,3)26-16(23)21-14-9-13(15(19)20)10-22(14)17(24)25-11-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3,(H,21,23).
What are the key properties of benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175605633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).