N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate

C26H31ClN4O7 — CID 87749911

IUPACN-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate
SMILESCCOC(=O)O[C@H]1CN(c2ccc(Cl)cc2)[C@@](C)(c2ccc(N3CCOCC3=O)cc2)C1.NC(=O)NC=O
InChIInChI=1S/C24H27ClN2O5.C2H4N2O2/c1-3-31-23(29)32-21-14-24(2,27(15-21)20-10-6-18(25)7-11-20)17-4-8-19(9-5-17)26-12-13-30-16-22(26)28;3-2(6)4-1-5/h4-11,21H,3,12-16H2,1-2H3;1H,(H3,3,4,5,6)/t21-,24-;/m1./s1
InChIKeyBAGUFHHWLFSHDU-MBUMRYSBSA-N
MW547.01 g/mol
LogP3.18
Rot. Bonds6

About N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate

N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate (PubChem CID 87749911) has the molecular formula C26H31ClN4O7 and a molecular weight of 547.01 g/mol. Its IUPAC name is N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate.

Molecular Properties

Compound NameN-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate
PubChem CID87749911
Molecular FormulaC26H31ClN4O7
Molecular Weight547.01 g/mol
Exact Mass546.19
IUPAC NameN-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate
SMILESCCOC(=O)O[C@H]1CN(c2ccc(Cl)cc2)[C@@](C)(c2ccc(N3CCOCC3=O)cc2)C1.NC(=O)NC=O
InChIInChI=1S/C24H27ClN2O5.C2H4N2O2/c1-3-31-23(29)32-21-14-24(2,27(15-21)20-10-6-18(25)7-11-20)17-4-8-19(9-5-17)26-12-13-30-16-22(26)28;3-2(6)4-1-5/h4-11,21H,3,12-16H2,1-2H3;1H,(H3,3,4,5,6)/t21-,24-;/m1./s1
InChIKeyBAGUFHHWLFSHDU-MBUMRYSBSA-N
XLogP3.18
TPSA140.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.01
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87632031
(2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide
CID 87633712
[(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate
CID 91559261
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
CID 66593237
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 66593201
(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87631836
4-[4-[3-(4-chlorophenyl)-1,3-oxazolidin-4-yl]phenyl]morpholin-3-one;formamide
CID 69303811
ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 110372453
[(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate
CID 67481280
(2R,4R)-2-(4-chlorophenyl)-4-hydroxy-2-N-[4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 142677839
ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896854
4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid
CID 71548890

Frequently Asked Questions

What is the IUPAC name of N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate?
The IUPAC name of N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate (CID 87749911) is N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate.
What is the SMILES notation for N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate?
The canonical SMILES for N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate is CCOC(=O)O[C@H]1CN(c2ccc(Cl)cc2)[C@@](C)(c2ccc(N3CCOCC3=O)cc2)C1.NC(=O)NC=O.
What is the InChIKey of N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate?
The InChIKey is BAGUFHHWLFSHDU-MBUMRYSBSA-N. The full InChI is InChI=1S/C24H27ClN2O5.C2H4N2O2/c1-3-31-23(29)32-21-14-24(2,27(15-21)20-10-6-18(25)7-11-20)17-4-8-19(9-5-17)26-12-13-30-16-22(26)28;3-2(6)4-1-5/h4-11,21H,3,12-16H2,1-2H3;1H,(H3,3,4,5,6)/t21-,24-;/m1./s1.
What are the key properties of N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate?
N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate has a molecular weight of 547.01 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate is sourced from PubChem (CID 87749911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).