1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea

C17H30N4O3 — CID 98848556

IUPAC1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1CN([C@H](C)c2ncc(C(C)(C)C)o2)C[C@@H]1OC
InChIInChI=1S/C17H30N4O3/c1-7-18-16(22)20-12-9-21(10-13(12)23-6)11(2)15-19-8-14(24-15)17(3,4)5/h8,11-13H,7,9-10H2,1-6H3,(H2,18,20,22)/t11-,12+,13+/m1/s1
InChIKeyDVUFSVVXSFDPET-AGIUHOORSA-N
MW338.45 g/mol
LogP2.05
Rot. Bonds5

About 1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea

1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea (PubChem CID 98848556) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea
PubChem CID98848556
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1CN([C@H](C)c2ncc(C(C)(C)C)o2)C[C@@H]1OC
InChIInChI=1S/C17H30N4O3/c1-7-18-16(22)20-12-9-21(10-13(12)23-6)11(2)15-19-8-14(24-15)17(3,4)5/h8,11-13H,7,9-10H2,1-6H3,(H2,18,20,22)/t11-,12+,13+/m1/s1
InChIKeyDVUFSVVXSFDPET-AGIUHOORSA-N
XLogP2.05
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea?
The IUPAC name of 1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea (CID 98848556) is 1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea is CCNC(=O)N[C@H]1CN([C@H](C)c2ncc(C(C)(C)C)o2)C[C@@H]1OC.
What is the InChIKey of 1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea?
The InChIKey is DVUFSVVXSFDPET-AGIUHOORSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-7-18-16(22)20-12-9-21(10-13(12)23-6)11(2)15-19-8-14(24-15)17(3,4)5/h8,11-13H,7,9-10H2,1-6H3,(H2,18,20,22)/t11-,12+,13+/m1/s1.
What are the key properties of 1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea?
1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea has a molecular weight of 338.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea is sourced from PubChem (CID 98848556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).