[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate

C22H31NO6 — CID 66674601

IUPAC[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate
SMILESCC(C)(C)N(CC(=O)OCc1ccccc1)C(=O)OCOC(=O)C1CCCCC1
InChIInChI=1S/C22H31NO6/c1-22(2,3)23(14-19(24)27-15-17-10-6-4-7-11-17)21(26)29-16-28-20(25)18-12-8-5-9-13-18/h4,6-7,10-11,18H,5,8-9,12-16H2,1-3H3
InChIKeySWRSUNWTIDSKTE-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.05
Rot. Bonds7

About [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate

[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate (PubChem CID 66674601) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate
PubChem CID66674601
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate
SMILESCC(C)(C)N(CC(=O)OCc1ccccc1)C(=O)OCOC(=O)C1CCCCC1
InChIInChI=1S/C22H31NO6/c1-22(2,3)23(14-19(24)27-15-17-10-6-4-7-11-17)21(26)29-16-28-20(25)18-12-8-5-9-13-18/h4,6-7,10-11,18H,5,8-9,12-16H2,1-3H3
InChIKeySWRSUNWTIDSKTE-UHFFFAOYSA-N
XLogP4.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 2,2-diphenylacetate
CID 66674674
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate
CID 66675139
iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate
CID 54194877
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid
CID 91580702
benzyl N-tert-butyl-N-(4-iodobutyl)carbamate
CID 91363624
benzyl 2-[cyclohexyl-(2-hydroxyacetyl)amino]acetate
CID 69287668
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methylpyridine-4-carboxylic acid
CID 91096514
4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate
CID 91054392
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-3-methyl-4-phenylbenzoic acid
CID 90876909
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate?
The IUPAC name of [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate (CID 66674601) is [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate.
What is the SMILES notation for [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate?
The canonical SMILES for [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate is CC(C)(C)N(CC(=O)OCc1ccccc1)C(=O)OCOC(=O)C1CCCCC1.
What is the InChIKey of [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate?
The InChIKey is SWRSUNWTIDSKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-22(2,3)23(14-19(24)27-15-17-10-6-4-7-11-17)21(26)29-16-28-20(25)18-12-8-5-9-13-18/h4,6-7,10-11,18H,5,8-9,12-16H2,1-3H3.
What are the key properties of [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate?
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate is sourced from PubChem (CID 66674601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).