tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate

C18H34N2O4 — CID 113352246

IUPACtert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCCOC1CC(NC2CN(C(=O)OC(C)(C)C)C[C@@H]2OC)C1(C)C
InChIInChI=1S/C18H34N2O4/c1-8-23-15-9-14(18(15,5)6)19-12-10-20(11-13(12)22-7)16(21)24-17(2,3)4/h12-15,19H,8-11H2,1-7H3/t12?,13-,14?,15?/m0/s1
InChIKeyPOMDXNBUEJFGKA-IBLUKRHDSA-N
MW342.48 g/mol
LogP2.41
Rot. Bonds5

About tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 113352246) has the molecular formula C18H34N2O4 and a molecular weight of 342.48 g/mol. Its IUPAC name is tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID113352246
Molecular FormulaC18H34N2O4
Molecular Weight342.48 g/mol
Exact Mass342.25
IUPAC Nametert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCCOC1CC(NC2CN(C(=O)OC(C)(C)C)C[C@@H]2OC)C1(C)C
InChIInChI=1S/C18H34N2O4/c1-8-23-15-9-14(18(15,5)6)19-12-10-20(11-13(12)22-7)16(21)24-17(2,3)4/h12-15,19H,8-11H2,1-7H3/t12?,13-,14?,15?/m0/s1
InChIKeyPOMDXNBUEJFGKA-IBLUKRHDSA-N
XLogP2.41
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(3-methoxy-2,2-dimethylcyclobutyl)amino]azetidine-1-carboxylate
CID 102672477
tert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 107244803
tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 107244862
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392
tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 107244847
tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
CID 167357023
tert-butyl (3S)-3-methoxy-4-(pentan-2-ylamino)pyrrolidine-1-carboxylate
CID 103904510
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl N-[3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]cyclobutyl]carbamate
CID 107239129
tert-butyl 3-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 107239395
tert-butyl N-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]carbamate
CID 107237358

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate (CID 113352246) is tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate is CCOC1CC(NC2CN(C(=O)OC(C)(C)C)C[C@@H]2OC)C1(C)C.
What is the InChIKey of tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is POMDXNBUEJFGKA-IBLUKRHDSA-N. The full InChI is InChI=1S/C18H34N2O4/c1-8-23-15-9-14(18(15,5)6)19-12-10-20(11-13(12)22-7)16(21)24-17(2,3)4/h12-15,19H,8-11H2,1-7H3/t12?,13-,14?,15?/m0/s1.
What are the key properties of tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 113352246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).