2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid

C14H23N3O5 — CID 133109709

IUPAC2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2OC(=O)N(CCCN3CCOCC3)[C@@H]2C1
InChIInChI=1S/C14H23N3O5/c18-13(19)10-16-8-11-12(9-16)22-14(20)17(11)3-1-2-15-4-6-21-7-5-15/h11-12H,1-10H2,(H,18,19)/t11-,12+/m1/s1
InChIKeyXRHDRGRFCFAFQN-NEPJUHHUSA-N
MW313.35 g/mol
LogP-0.70
Rot. Bonds6

About 2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid

2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid (PubChem CID 133109709) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid
PubChem CID133109709
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2OC(=O)N(CCCN3CCOCC3)[C@@H]2C1
InChIInChI=1S/C14H23N3O5/c18-13(19)10-16-8-11-12(9-16)22-14(20)17(11)3-1-2-15-4-6-21-7-5-15/h11-12H,1-10H2,(H,18,19)/t11-,12+/m1/s1
InChIKeyXRHDRGRFCFAFQN-NEPJUHHUSA-N
XLogP-0.70
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,6aR)-5-[(3-hydroxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56740983
(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56741721
(3aR,6aS)-5-[(4-methylthiadiazol-5-yl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133115824
(3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133131450
N-methyl-3-(3-morpholin-4-ylpropyl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 118152534
2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid
CID 164874664
4-chloro-1-(3-morpholin-4-ylpropyl)pyrrolidin-2-one
CID 168688552
2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
CID 101053388
3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid
CID 105451971
16-[10-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)decyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 15145347
2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
CID 156838378
2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid
CID 70053190

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid?
The IUPAC name of 2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid (CID 133109709) is 2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid is O=C(O)CN1C[C@@H]2OC(=O)N(CCCN3CCOCC3)[C@@H]2C1.
What is the InChIKey of 2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid?
The InChIKey is XRHDRGRFCFAFQN-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23N3O5/c18-13(19)10-16-8-11-12(9-16)22-14(20)17(11)3-1-2-15-4-6-21-7-5-15/h11-12H,1-10H2,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of 2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid?
2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid has a molecular weight of 313.35 g/mol, XLogP of -0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-3-(3-morpholin-4-ylpropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid is sourced from PubChem (CID 133109709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).