tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate

C15H28N2O4 — CID 107244852

IUPACtert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCC1CCCO1
InChIInChI=1S/C15H28N2O4/c1-15(2,3)21-14(18)17-9-12(13(10-17)19-4)16-8-11-6-5-7-20-11/h11-13,16H,5-10H2,1-4H3/t11?,12?,13-/m0/s1
InChIKeyACSIJQHUOPJAOL-BPCQOVAHSA-N
MW300.40 g/mol
LogP1.39
Rot. Bonds4

About tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate (PubChem CID 107244852) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate
PubChem CID107244852
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Nametert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCC1CCCO1
InChIInChI=1S/C15H28N2O4/c1-15(2,3)21-14(18)17-9-12(13(10-17)19-4)16-8-11-6-5-7-20-11/h11-13,16H,5-10H2,1-4H3/t11?,12?,13-/m0/s1
InChIKeyACSIJQHUOPJAOL-BPCQOVAHSA-N
XLogP1.39
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-(oxolan-2-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238502
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392
2-methoxy-N-(oxolan-2-ylmethyl)cyclohexan-1-amine
CID 43765488
tert-butyl 4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 41242425
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate
CID 103923837
tert-butyl (4S)-3-(1-cyclopropylethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103904518
tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244781
tert-butyl (4S)-3-(furan-2-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 75388151
tert-butyl 3-[2-(oxolan-2-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 107249811
tert-butyl (3S)-3-methoxy-4-(pentan-2-ylamino)pyrrolidine-1-carboxylate
CID 103904510

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate (CID 107244852) is tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCC1CCCO1.
What is the InChIKey of tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate?
The InChIKey is ACSIJQHUOPJAOL-BPCQOVAHSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-15(2,3)21-14(18)17-9-12(13(10-17)19-4)16-8-11-6-5-7-20-11/h11-13,16H,5-10H2,1-4H3/t11?,12?,13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 1.39, 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-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107244852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).