benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate

C30H42FNO6 — CID 154714051

IUPACbenzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(F)(CC12CC3CC(CC(C3)C1)C2)C(=O)OCc1ccccc1
InChIInChI=1S/C30H42FNO6/c1-27(2,3)37-25(34)32(26(35)38-28(4,5)6)30(31,24(33)36-18-20-10-8-7-9-11-20)19-29-15-21-12-22(16-29)14-23(13-21)17-29/h7-11,21-23H,12-19H2,1-6H3
InChIKeyOUAMACDJKCBAAV-UHFFFAOYSA-N
MW531.67 g/mol
LogP7.17
Rot. Bonds6

About benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate

benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate (PubChem CID 154714051) has the molecular formula C30H42FNO6 and a molecular weight of 531.67 g/mol. Its IUPAC name is benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate.

Molecular Properties

Compound Namebenzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate
PubChem CID154714051
Molecular FormulaC30H42FNO6
Molecular Weight531.67 g/mol
Exact Mass531.30
IUPAC Namebenzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(F)(CC12CC3CC(CC(C3)C1)C2)C(=O)OCc1ccccc1
InChIInChI=1S/C30H42FNO6/c1-27(2,3)37-25(34)32(26(35)38-28(4,5)6)30(31,24(33)36-18-20-10-8-7-9-11-20)19-29-15-21-12-22(16-29)14-23(13-21)17-29/h7-11,21-23H,12-19H2,1-6H3
InChIKeyOUAMACDJKCBAAV-UHFFFAOYSA-N
XLogP7.17
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate
CID 154714090
1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate
CID 167414783
tert-butyl N-(1-adamantyl)-N-phenylcarbamate
CID 135063861
tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
CID 162549928
ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 122371939
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67490853
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride
CID 158654393
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate?
The IUPAC name of benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate (CID 154714051) is benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate.
What is the SMILES notation for benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate?
The canonical SMILES for benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(F)(CC12CC3CC(CC(C3)C1)C2)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate?
The InChIKey is OUAMACDJKCBAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FNO6/c1-27(2,3)37-25(34)32(26(35)38-28(4,5)6)30(31,24(33)36-18-20-10-8-7-9-11-20)19-29-15-21-12-22(16-29)14-23(13-21)17-29/h7-11,21-23H,12-19H2,1-6H3.
What are the key properties of benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate?
benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate has a molecular weight of 531.67 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate is sourced from PubChem (CID 154714051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).