tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate

C30H42N2O4 — CID 21048458

IUPACtert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H42N2O4/c1-19-15-23-24(30(7,8)13-12-29(23,5)6)17-20(19)16-22-9-10-25(35-22)26(33)31-21-11-14-32(18-21)27(34)36-28(2,3)4/h9-10,15,17,21H,11-14,16,18H2,1-8H3,(H,31,33)
InChIKeySBYIXTZAGLFFGG-UHFFFAOYSA-N
MW494.68 g/mol
LogP6.27
Rot. Bonds4

About tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 21048458) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID21048458
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Nametert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H42N2O4/c1-19-15-23-24(30(7,8)13-12-29(23,5)6)17-20(19)16-22-9-10-25(35-22)26(33)31-21-11-14-32(18-21)27(34)36-28(2,3)4/h9-10,15,17,21H,11-14,16,18H2,1-8H3,(H,31,33)
InChIKeySBYIXTZAGLFFGG-UHFFFAOYSA-N
XLogP6.27
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

N-[1-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]pyrrolidin-3-yl]acetamide
CID 21046750
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate
CID 21048459
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21045848
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 21045842
N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047410
N-(4,6-dimethoxypyrimidin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047840
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
CID 126455593
tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 175486639
N-[2-(2-hydroxyethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046960
tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 66757274
N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047595

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 21048458) is tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate is Cc1cc2c(cc1Cc1ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)C3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is SBYIXTZAGLFFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-19-15-23-24(30(7,8)13-12-29(23,5)6)17-20(19)16-22-9-10-25(35-22)26(33)31-21-11-14-32(18-21)27(34)36-28(2,3)4/h9-10,15,17,21H,11-14,16,18H2,1-8H3,(H,31,33).
What are the key properties of tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 494.68 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 21048458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).