tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate

C16H21N3O3 — CID 71629265

IUPACtert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc3ccccc3o2)C1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-9-8-11(10-19)17-14-18-12-6-4-5-7-13(12)21-14/h4-7,11H,8-10H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyVKBBFNBSDFUDDG-NSHDSACASA-N
MW303.36 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate (PubChem CID 71629265) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate
PubChem CID71629265
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc3ccccc3o2)C1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-9-8-11(10-19)17-14-18-12-6-4-5-7-13(12)21-14/h4-7,11H,8-10H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyVKBBFNBSDFUDDG-NSHDSACASA-N
XLogP3.25
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(1,3-benzoxazol-2-ylamino)piperidine-1-carboxylate
CID 71629873
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
CID 71630205
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629655
tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 71647127
tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate
CID 66912098
tert-butyl (3R)-3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167632
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
CID 97171431
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate
CID 71630000
tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 118519799
tert-butyl 4-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 71630334
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate (CID 71629265) is tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2nc3ccccc3o2)C1.
What is the InChIKey of tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate?
The InChIKey is VKBBFNBSDFUDDG-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-9-8-11(10-19)17-14-18-12-6-4-5-7-13(12)21-14/h4-7,11H,8-10H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71629265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).