tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate

C16H30N2O4 — CID 103904528

IUPACtert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC(C)C1CCOC1
InChIInChI=1S/C16H30N2O4/c1-11(12-6-7-21-10-12)17-13-8-18(9-14(13)20-5)15(19)22-16(2,3)4/h11-14,17H,6-10H2,1-5H3/t11?,12?,13?,14-/m0/s1
InChIKeyIEORSGCWPTZQAS-XOZUOACSSA-N
MW314.43 g/mol
LogP1.64
Rot. Bonds4

About tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate (PubChem CID 103904528) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate
PubChem CID103904528
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nametert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC(C)C1CCOC1
InChIInChI=1S/C16H30N2O4/c1-11(12-6-7-21-10-12)17-13-8-18(9-14(13)20-5)15(19)22-16(2,3)4/h11-14,17H,6-10H2,1-5H3/t11?,12?,13?,14-/m0/s1
InChIKeyIEORSGCWPTZQAS-XOZUOACSSA-N
XLogP1.64
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4S)-3-(1-cyclopropylethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103904518
tert-butyl 4-[1-(oxolan-3-yl)ethylamino]piperidine-1-carboxylate
CID 115677343
tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244856
tert-butyl 2-methyl-3-[1-(oxolan-3-yl)ethylamino]piperidine-1-carboxylate
CID 104955738
tert-butyl (3S)-3-methoxy-4-(pentan-2-ylamino)pyrrolidine-1-carboxylate
CID 103904510
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl 3-[1-(oxolan-3-yl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103786394
tert-butyl (3S)-3-methoxy-4-(4-methoxybutan-2-ylamino)pyrrolidine-1-carboxylate
CID 103843166
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392
tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 103783530
tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 107244847

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate (CID 103904528) is tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC(C)C1CCOC1.
What is the InChIKey of tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is IEORSGCWPTZQAS-XOZUOACSSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-11(12-6-7-21-10-12)17-13-8-18(9-14(13)20-5)15(19)22-16(2,3)4/h11-14,17H,6-10H2,1-5H3/t11?,12?,13?,14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103904528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).